(2S)-2-[3-(2-chlorophenyl)propanoylamino]-3-(1H-indol-3-yl)propanoic acid

C20H19ClN2O3 — CID 41119859

IUPAC(2S)-2-[3-(2-chlorophenyl)propanoylamino]-3-(1H-indol-3-yl)propanoic acid
SMILESO=C(CCc1ccccc1Cl)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C20H19ClN2O3/c21-16-7-3-1-5-13(16)9-10-19(24)23-18(20(25)26)11-14-12-22-17-8-4-2-6-15(14)17/h1-8,12,18,22H,9-11H2,(H,23,24)(H,25,26)/t18-/m0/s1
InChIKeyRWGFMEITAVOXIB-SFHVURJKSA-N
MW370.84 g/mol
LogP3.57
Rot. Bonds7

About (2S)-2-[3-(2-chlorophenyl)propanoylamino]-3-(1H-indol-3-yl)propanoic acid

(2S)-2-[3-(2-chlorophenyl)propanoylamino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 41119859) has the molecular formula C20H19ClN2O3 and a molecular weight of 370.84 g/mol. Its IUPAC name is (2S)-2-[3-(2-chlorophenyl)propanoylamino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[3-(2-chlorophenyl)propanoylamino]-3-(1H-indol-3-yl)propanoic acid
PubChem CID41119859
Molecular FormulaC20H19ClN2O3
Molecular Weight370.84 g/mol
Exact Mass370.11
IUPAC Name(2S)-2-[3-(2-chlorophenyl)propanoylamino]-3-(1H-indol-3-yl)propanoic acid
SMILESO=C(CCc1ccccc1Cl)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C20H19ClN2O3/c21-16-7-3-1-5-13(16)9-10-19(24)23-18(20(25)26)11-14-12-22-17-8-4-2-6-15(14)17/h1-8,12,18,22H,9-11H2,(H,23,24)(H,25,26)/t18-/m0/s1
InChIKeyRWGFMEITAVOXIB-SFHVURJKSA-N
XLogP3.57
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.84
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

2-[[2-(2,6-dichlorophenyl)acetyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 19785881
(2S)-3-(1H-indol-3-yl)-2-[(2-iodoacetyl)amino]propanoic acid
CID 91089934
(2R)-2-[(2-chlorobenzoyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 2304951
2-[(2,2-dichloroacetyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 3296637
3-(1-benzothiophen-3-yl)-2-[3-(1H-indol-3-yl)propanoylamino]propanoic acid
CID 160577341
(2S)-2-(docosanoylamino)-3-(1H-indol-3-yl)propanoic acid
CID 171117069
(2S)-2-(hexadecanoylamino)-3-(1H-indol-3-yl)propanoic acid
CID 10321153
5-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-2-(methylamino)-5-oxopentanoic acid
CID 85064207
(2S)-2-amino-5-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-5-oxopentanoic acid
CID 3038501
lithium (2R)-2-amino-5-[[(1R)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-5-oxopentanoic acid
CID 25010567
3-(1H-indol-3-yl)-2-(2-methylpropanoylamino)propanoic acid
CID 582733
sodium;hydride;(2S)-3-(1H-indol-3-yl)-2-(octanoylamino)propanoic acid
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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-(2-chlorophenyl)propanoylamino]-3-(1H-indol-3-yl)propanoic acid?
The IUPAC name of (2S)-2-[3-(2-chlorophenyl)propanoylamino]-3-(1H-indol-3-yl)propanoic acid (CID 41119859) is (2S)-2-[3-(2-chlorophenyl)propanoylamino]-3-(1H-indol-3-yl)propanoic acid.
What is the SMILES notation for (2S)-2-[3-(2-chlorophenyl)propanoylamino]-3-(1H-indol-3-yl)propanoic acid?
The canonical SMILES for (2S)-2-[3-(2-chlorophenyl)propanoylamino]-3-(1H-indol-3-yl)propanoic acid is O=C(CCc1ccccc1Cl)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O.
What is the InChIKey of (2S)-2-[3-(2-chlorophenyl)propanoylamino]-3-(1H-indol-3-yl)propanoic acid?
The InChIKey is RWGFMEITAVOXIB-SFHVURJKSA-N. The full InChI is InChI=1S/C20H19ClN2O3/c21-16-7-3-1-5-13(16)9-10-19(24)23-18(20(25)26)11-14-12-22-17-8-4-2-6-15(14)17/h1-8,12,18,22H,9-11H2,(H,23,24)(H,25,26)/t18-/m0/s1.
What are the key properties of (2S)-2-[3-(2-chlorophenyl)propanoylamino]-3-(1H-indol-3-yl)propanoic acid?
(2S)-2-[3-(2-chlorophenyl)propanoylamino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 370.84 g/mol, XLogP of 3.57, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-(2-chlorophenyl)propanoylamino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 41119859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).