(2S)-2-[[3-[(2-chlorobenzoyl)amino]-3-phenylpropanoyl]amino]butanoic acid

C20H21ClN2O4 — CID 166239591

IUPAC(2S)-2-[[3-[(2-chlorobenzoyl)amino]-3-phenylpropanoyl]amino]butanoic acid
SMILESCC[C@H](NC(=O)CC(NC(=O)c1ccccc1Cl)c1ccccc1)C(=O)O
InChIInChI=1S/C20H21ClN2O4/c1-2-16(20(26)27)22-18(24)12-17(13-8-4-3-5-9-13)23-19(25)14-10-6-7-11-15(14)21/h3-11,16-17H,2,12H2,1H3,(H,22,24)(H,23,25)(H,26,27)/t16-,17?/m0/s1
InChIKeyAVUKWZBLVSCXOC-BHWOMJMDSA-N
MW388.85 g/mol
LogP3.18
Rot. Bonds8

About (2S)-2-[[3-[(2-chlorobenzoyl)amino]-3-phenylpropanoyl]amino]butanoic acid

(2S)-2-[[3-[(2-chlorobenzoyl)amino]-3-phenylpropanoyl]amino]butanoic acid (PubChem CID 166239591) has the molecular formula C20H21ClN2O4 and a molecular weight of 388.85 g/mol. Its IUPAC name is (2S)-2-[[3-[(2-chlorobenzoyl)amino]-3-phenylpropanoyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S)-2-[[3-[(2-chlorobenzoyl)amino]-3-phenylpropanoyl]amino]butanoic acid
PubChem CID166239591
Molecular FormulaC20H21ClN2O4
Molecular Weight388.85 g/mol
Exact Mass388.12
IUPAC Name(2S)-2-[[3-[(2-chlorobenzoyl)amino]-3-phenylpropanoyl]amino]butanoic acid
SMILESCC[C@H](NC(=O)CC(NC(=O)c1ccccc1Cl)c1ccccc1)C(=O)O
InChIInChI=1S/C20H21ClN2O4/c1-2-16(20(26)27)22-18(24)12-17(13-8-4-3-5-9-13)23-19(25)14-10-6-7-11-15(14)21/h3-11,16-17H,2,12H2,1H3,(H,22,24)(H,23,25)(H,26,27)/t16-,17?/m0/s1
InChIKeyAVUKWZBLVSCXOC-BHWOMJMDSA-N
XLogP3.18
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.85
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (2S)-2-[[3-[(2-chlorobenzoyl)amino]-3-phenylpropanoyl]amino]butanoic acid with MolForge

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Related Compounds

N-[3-(butan-2-ylamino)-3-oxo-1-phenylpropyl]-2-chlorobenzamide
CID 4806734
2-chloro-N-[(1R)-3-(2-methylbutan-2-ylamino)-3-oxo-1-phenylpropyl]benzamide
CID 7700948
2-chloro-N-[(1S)-3-[2-(ethylcarbamothioyl)hydrazinyl]-3-oxo-1-phenylpropyl]benzamide
CID 7977492
2-chloro-N-[(1S)-3-[2-(2-methylpropanoylamino)ethylamino]-3-oxo-1-phenylpropyl]benzamide
CID 93235676
2-chloro-N-[3-[3-(methylamino)propylamino]-3-oxo-1-phenylpropyl]benzamide
CID 119429690
3-[[3-[(2-chlorobenzoyl)amino]-3-phenylpropanoyl]-ethylamino]propanoic acid
CID 166224732
2-chloro-N-[(1R)-2-hydroxy-1-phenylethyl]benzamide
CID 39374837
2-chloro-N-[3-[3-(methylamino)propylamino]-3-oxo-1-phenylpropyl]benzamide;hydrochloride
CID 119429689
2-chloro-N-[(1R)-3-[[(1R)-1-(4-methylsulfonylphenyl)ethyl]amino]-3-oxo-1-phenylpropyl]benzamide
CID 41134747
(2R)-2-[[(3S)-3-benzamido-3-phenylpropanoyl]amino]pentanoic acid
CID 100650906
2-chloro-N-[(1S)-3-oxo-1-phenyl-3-(pyridin-2-ylamino)propyl]benzamide
CID 25332382
2-chloro-N-[3-(5-fluoro-2-methylanilino)-3-oxo-1-phenylpropyl]benzamide
CID 46797658

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[3-[(2-chlorobenzoyl)amino]-3-phenylpropanoyl]amino]butanoic acid?
The IUPAC name of (2S)-2-[[3-[(2-chlorobenzoyl)amino]-3-phenylpropanoyl]amino]butanoic acid (CID 166239591) is (2S)-2-[[3-[(2-chlorobenzoyl)amino]-3-phenylpropanoyl]amino]butanoic acid.
What is the SMILES notation for (2S)-2-[[3-[(2-chlorobenzoyl)amino]-3-phenylpropanoyl]amino]butanoic acid?
The canonical SMILES for (2S)-2-[[3-[(2-chlorobenzoyl)amino]-3-phenylpropanoyl]amino]butanoic acid is CC[C@H](NC(=O)CC(NC(=O)c1ccccc1Cl)c1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[[3-[(2-chlorobenzoyl)amino]-3-phenylpropanoyl]amino]butanoic acid?
The InChIKey is AVUKWZBLVSCXOC-BHWOMJMDSA-N. The full InChI is InChI=1S/C20H21ClN2O4/c1-2-16(20(26)27)22-18(24)12-17(13-8-4-3-5-9-13)23-19(25)14-10-6-7-11-15(14)21/h3-11,16-17H,2,12H2,1H3,(H,22,24)(H,23,25)(H,26,27)/t16-,17?/m0/s1.
What are the key properties of (2S)-2-[[3-[(2-chlorobenzoyl)amino]-3-phenylpropanoyl]amino]butanoic acid?
(2S)-2-[[3-[(2-chlorobenzoyl)amino]-3-phenylpropanoyl]amino]butanoic acid has a molecular weight of 388.85 g/mol, XLogP of 3.18, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[3-[(2-chlorobenzoyl)amino]-3-phenylpropanoyl]amino]butanoic acid is sourced from PubChem (CID 166239591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).