-
(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
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
|
|
MDL Number
|
|
PubChem SID
|
|
PubChem CID
|
|
DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
|
12.344556
|
H Acceptors
|
5
|
H Donor
|
5
|
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
|
8
|
Lipinski's Rule of Five
|
true
|
DETAILS
DETAILS
Sigma Aldrich
Sigma Aldrich -
A0813
|
Biochem/physiol Actions Neurotransmitter peptide involved with snail reproduction |
PATENTS
PATENTS
PubChem Patent
Google Patent