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MFCD00133828 molecular structure
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2-[2-(2-amino-3-phenylpropanamido)acetamido]-N-[1-carbamoyl-3-(methylsulfanyl)propyl]-4-methylpentanamide

ChemBase ID: 131167
Molecular Formular: C22H35N5O4S
Molecular Mass: 465.6094
Monoisotopic Mass: 465.24097563
SMILES and InChIs

SMILES:
CC(C)CC(C(=O)NC(CCSC)C(=O)N)NC(=O)CNC(=O)C(Cc1ccccc1)N
Canonical SMILES:
CSCCC(C(=O)N)NC(=O)C(NC(=O)CNC(=O)C(Cc1ccccc1)N)CC(C)C
InChI:
InChI=1S/C22H35N5O4S/c1-14(2)11-18(22(31)27-17(20(24)29)9-10-32-3)26-19(28)13-25-21(30)16(23)12-15-7-5-4-6-8-15/h4-8,14,16-18H,9-13,23H2,1-3H3,(H2,24,29)(H,25,30)(H,26,28)(H,27,31)
InChIKey:
JIJRURCWBONLPN-UHFFFAOYSA-N

Cite this record

CBID:131167 http://www.chembase.cn/molecule-131167.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[2-(2-amino-3-phenylpropanamido)acetamido]-N-[1-carbamoyl-3-(methylsulfanyl)propyl]-4-methylpentanamide
IUPAC Traditional name
2-[2-(2-amino-3-phenylpropanamido)acetamido]-N-[1-carbamoyl-3-(methylsulfanyl)propyl]-4-methylpentanamide
Synonyms
Phe-Gly-Leu-Met-NH2
Substance P Fragment 8-11 acetate salt
MDL Number
MFCD00133828
PubChem SID
162225445
24899451
PubChem CID
4549313

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
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Data Source Data ID
PubChem 4549313 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.190313  H Acceptors
H Donor LogD (pH = 5.5) -2.1531575 
LogD (pH = 7.4) -0.48378578  Log P -0.0021102603 
Molar Refractivity 125.0991 cm3 Polarizability 49.242897 Å3
Polar Surface Area 156.41 Å2 Rotatable Bonds 14 
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
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
Purity
≥97% (HPLC) expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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