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144110-40-7 molecular structure
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(2S)-2-(2-{[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidin-2-yl]formamido}acetamido)-3-(1H-indol-3-yl)propanamide; acetic acid

ChemBase ID: 131702
Molecular Formular: C23H32N6O6
Molecular Mass: 488.53678
Monoisotopic Mass: 488.23833277
SMILES and InChIs

SMILES:
C[C@@H](C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2c1cccc2)C(=O)N)N.CC(=O)O
Canonical SMILES:
O=C(N[C@H](C(=O)N)Cc1c[nH]c2c1cccc2)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)C.CC(=O)O
InChI:
InChI=1S/C21H28N6O4.C2H4O2/c1-12(22)21(31)27-8-4-7-17(27)20(30)25-11-18(28)26-16(19(23)29)9-13-10-24-15-6-3-2-5-14(13)15;1-2(3)4/h2-3,5-6,10,12,16-17,24H,4,7-9,11,22H2,1H3,(H2,23,29)(H,25,30)(H,26,28);1H3,(H,3,4)/t12-,16-,17-;/m0./s1
InChIKey:
IWOGCGRUYRSYMO-BZJVTDFFSA-N

Cite this record

CBID:131702 http://www.chembase.cn/molecule-131702.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-2-(2-{[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidin-2-yl]formamido}acetamido)-3-(1H-indol-3-yl)propanamide; acetic acid
IUPAC Traditional name
(2S)-2-(2-{[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidin-2-yl]formamido}acetamido)-3-(1H-indol-3-yl)propanamide; acetic acid
Synonyms
Ala-Pro-Gly-Trp amide acetate salt
CAS Number
144110-40-7
MDL Number
MFCD00133053
PubChem SID
162225979
PubChem CID
71308466

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
A0813 external link Add to cart Please log in.
Data Source Data ID
PubChem 71308466 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.344556  H Acceptors
H Donor LogD (pH = 5.5) -3.986675 
LogD (pH = 7.4) -2.2971287  Log P -1.5362213 
Molar Refractivity 113.1124 cm3 Polarizability 45.120625 Å3
Polar Surface Area 163.41 Å2 Rotatable Bonds
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

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - A0813 external link
Biochem/physiol Actions
Neurotransmitter peptide involved with snail reproduction

REFERENCES

REFERENCES

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PATENTS

PATENTS

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