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89991-90-2 molecular structure
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4-{2-[2-(2-{2-amino-3-[(acetamidomethyl)sulfanyl]propanamido}-4-(methylsulfanyl)butanamido)-3-(1H-imidazol-5-yl)propanamido]-3-methylpentanamido}-4-({1-[(1-{[2-carboxy-1-({1-[(1-{[1-({1-carboxy-2-[(acetamidomethyl)sulfanyl]ethyl}carbamoyl)-2-hydroxypropyl]carbamoyl}-2-(4-hydroxyphenyl)ethyl)carbamoyl]-2-hydroxyethyl}carbamoyl)ethyl]carbamoyl}-3-methylbutyl)carbamoyl]-2-hydroxyethyl}carbamoyl)butanoic acid

ChemBase ID: 155299
Molecular Formular: C63H98N16O23S3
Molecular Mass: 1543.74062
Monoisotopic Mass: 1542.61528648
SMILES and InChIs

SMILES:
CCC(C)C(C(=O)NC(CCC(=O)O)C(=O)NC(CO)C(=O)NC(CC(C)C)C(=O)NC(CC(=O)O)C(=O)NC(CO)C(=O)NC(Cc1ccc(cc1)O)C(=O)NC(C(C)O)C(=O)NC(CSCNC(=O)C)C(=O)O)NC(=O)C(Cc1cnc[nH]1)NC(=O)C(CCSC)NC(=O)C(CSCNC(=O)C)N
Canonical SMILES:
CSCCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)O)CSCNC(=O)C)C(O)C)Cc1ccc(cc1)O)CO)CC(=O)O)CC(C)C)CO)CCC(=O)O)C(CC)C)Cc1cnc[nH]1)NC(=O)C(CSCNC(=O)C)N
InChI:
InChI=1S/C63H98N16O23S3/c1-9-31(4)50(78-58(96)43(20-36-22-65-27-66-36)73-54(92)40(16-17-103-8)69-52(90)38(64)25-104-28-67-33(6)83)61(99)70-39(14-15-48(86)87)53(91)75-45(23-80)59(97)71-41(18-30(2)3)55(93)74-44(21-49(88)89)56(94)76-46(24-81)60(98)72-42(19-35-10-12-37(85)13-11-35)57(95)79-51(32(5)82)62(100)77-47(63(101)102)26-105-29-68-34(7)84/h10-13,22,27,30-32,38-47,50-51,80-82,85H,9,14-21,23-26,28-29,64H2,1-8H3,(H,65,66)(H,67,83)(H,68,84)(H,69,90)(H,70,99)(H,71,97)(H,72,98)(H,73,92)(H,74,93)(H,75,91)(H,76,94)(H,77,100)(H,78,96)(H,79,95)(H,86,87)(H,88,89)(H,101,102)
InChIKey:
UEJSENUVDZJGAP-UHFFFAOYSA-N

Cite this record

CBID:155299 http://www.chembase.cn/molecule-155299.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-{2-[2-(2-{2-amino-3-[(acetamidomethyl)sulfanyl]propanamido}-4-(methylsulfanyl)butanamido)-3-(1H-imidazol-5-yl)propanamido]-3-methylpentanamido}-4-({1-[(1-{[2-carboxy-1-({1-[(1-{[1-({1-carboxy-2-[(acetamidomethyl)sulfanyl]ethyl}carbamoyl)-2-hydroxypropyl]carbamoyl}-2-(4-hydroxyphenyl)ethyl)carbamoyl]-2-hydroxyethyl}carbamoyl)ethyl]carbamoyl}-3-methylbutyl)carbamoyl]-2-hydroxyethyl}carbamoyl)butanoic acid
IUPAC Traditional name
4-{2-[2-(2-{2-amino-3-[(acetamidomethyl)sulfanyl]propanamido}-4-(methylsulfanyl)butanamido)-3-(3H-imidazol-4-yl)propanamido]-3-methylpentanamido}-4-({1-[(1-{[2-carboxy-1-({1-[(1-{[1-({1-carboxy-2-[(acetamidomethyl)sulfanyl]ethyl}carbamoyl)-2-hydroxypropyl]carbamoyl}-2-(4-hydroxyphenyl)ethyl)carbamoyl]-2-hydroxyethyl}carbamoyl)ethyl]carbamoyl}-3-methylbutyl)carbamoyl]-2-hydroxyethyl}carbamoyl)butanoic acid
Synonyms
Cys(S-Acetamidomethyl)-Met-His-Ile-Glu-Ser-Leu-Asp-Ser-Tyr-Thr-Cys(Acm)
[Cys(Acm)20,31]-Epidermal Growth Factor Fragment 20-31
CAS Number
89991-90-2
MDL Number
MFCD00133946
PubChem SID
162249437
24894695
PubChem CID
5054692

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
E9384 external link Add to cart Please log in.
Data Source Data ID
PubChem 5054692 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.1086268  H Acceptors 25 
H Donor 22  LogD (pH = 5.5) -13.940532 
LogD (pH = 7.4) -16.471636  Log P -11.728201 
Molar Refractivity 374.9945 cm3 Polarizability 147.38719 Å3
Polar Surface Area 625.82 Å2 Rotatable Bonds 50 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Storage Temperature
-20°C expand Show data source
Gene Information
human ... EGF(1950) expand Show data source
Purity
≥97% (HPLC) expand Show data source
Empirical Formula (Hill Notation)
C63H98N16O23S3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - E9384 external link
Biochem/physiol Actions
The fragment of mouse epidermal growth factor (EGF) that contains the receptor-binding region as well as the predominant EGF antigenic determinant. This fragment exhibits the biological activity of EGF in vitro.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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