3-[[3-[(2-chlorobenzoyl)amino]-3-phenylpropanoyl]-ethylamino]propanoic acid

C21H23ClN2O4 — CID 166224732

IUPAC3-[[3-[(2-chlorobenzoyl)amino]-3-phenylpropanoyl]-ethylamino]propanoic acid
SMILESCCN(CCC(=O)O)C(=O)CC(NC(=O)c1ccccc1Cl)c1ccccc1
InChIInChI=1S/C21H23ClN2O4/c1-2-24(13-12-20(26)27)19(25)14-18(15-8-4-3-5-9-15)23-21(28)16-10-6-7-11-17(16)22/h3-11,18H,2,12-14H2,1H3,(H,23,28)(H,26,27)
InChIKeyNVJNZKLNJDWLNQ-UHFFFAOYSA-N
MW402.88 g/mol
LogP3.52
Rot. Bonds9

About 3-[[3-[(2-chlorobenzoyl)amino]-3-phenylpropanoyl]-ethylamino]propanoic acid

3-[[3-[(2-chlorobenzoyl)amino]-3-phenylpropanoyl]-ethylamino]propanoic acid (PubChem CID 166224732) has the molecular formula C21H23ClN2O4 and a molecular weight of 402.88 g/mol. Its IUPAC name is 3-[[3-[(2-chlorobenzoyl)amino]-3-phenylpropanoyl]-ethylamino]propanoic acid.

Molecular Properties

Compound Name3-[[3-[(2-chlorobenzoyl)amino]-3-phenylpropanoyl]-ethylamino]propanoic acid
PubChem CID166224732
Molecular FormulaC21H23ClN2O4
Molecular Weight402.88 g/mol
Exact Mass402.13
IUPAC Name3-[[3-[(2-chlorobenzoyl)amino]-3-phenylpropanoyl]-ethylamino]propanoic acid
SMILESCCN(CCC(=O)O)C(=O)CC(NC(=O)c1ccccc1Cl)c1ccccc1
InChIInChI=1S/C21H23ClN2O4/c1-2-24(13-12-20(26)27)19(25)14-18(15-8-4-3-5-9-15)23-21(28)16-10-6-7-11-17(16)22/h3-11,18H,2,12-14H2,1H3,(H,23,28)(H,26,27)
InChIKeyNVJNZKLNJDWLNQ-UHFFFAOYSA-N
XLogP3.52
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.88
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-N-[3-[(3,4-dimethoxyphenyl)methyl-ethylamino]-3-oxo-1-phenylpropyl]benzamide
CID 55383431
N-[3-(butan-2-ylamino)-3-oxo-1-phenylpropyl]-2-chlorobenzamide
CID 4806734
(2S)-2-[[3-[(2-chlorobenzoyl)amino]-3-phenylpropanoyl]amino]butanoic acid
CID 166239591
2-chloro-N-[(1R)-3-(2-methylbutan-2-ylamino)-3-oxo-1-phenylpropyl]benzamide
CID 7700948
N-[3-[(2-amino-2-oxoethyl)-propan-2-ylamino]-3-oxo-1-phenylpropyl]-2-chlorobenzamide
CID 112794160
3-acetamido-N,N-diethyl-3-phenylpropanamide
CID 78777211
2-chloro-N-[(1R)-2-hydroxy-1-phenylethyl]benzamide
CID 39374837
3-[(2-chlorobenzoyl)amino]-3-(4-fluorophenyl)propanoic acid
CID 3806957
2-chloro-N-[(1S)-3-[2-(2-methylpropanoylamino)ethylamino]-3-oxo-1-phenylpropyl]benzamide
CID 93235676
2-chloro-N-[(1S)-3-[2-(ethylcarbamothioyl)hydrazinyl]-3-oxo-1-phenylpropyl]benzamide
CID 7977492
2-chloro-N-[3-[3-(methylamino)propylamino]-3-oxo-1-phenylpropyl]benzamide
CID 119429690
2-chloro-N-[3-[(1-methylpyrazol-3-yl)amino]-3-oxo-1-phenylpropyl]benzamide
CID 24501980

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[(2-chlorobenzoyl)amino]-3-phenylpropanoyl]-ethylamino]propanoic acid?
The IUPAC name of 3-[[3-[(2-chlorobenzoyl)amino]-3-phenylpropanoyl]-ethylamino]propanoic acid (CID 166224732) is 3-[[3-[(2-chlorobenzoyl)amino]-3-phenylpropanoyl]-ethylamino]propanoic acid.
What is the SMILES notation for 3-[[3-[(2-chlorobenzoyl)amino]-3-phenylpropanoyl]-ethylamino]propanoic acid?
The canonical SMILES for 3-[[3-[(2-chlorobenzoyl)amino]-3-phenylpropanoyl]-ethylamino]propanoic acid is CCN(CCC(=O)O)C(=O)CC(NC(=O)c1ccccc1Cl)c1ccccc1.
What is the InChIKey of 3-[[3-[(2-chlorobenzoyl)amino]-3-phenylpropanoyl]-ethylamino]propanoic acid?
The InChIKey is NVJNZKLNJDWLNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2O4/c1-2-24(13-12-20(26)27)19(25)14-18(15-8-4-3-5-9-15)23-21(28)16-10-6-7-11-17(16)22/h3-11,18H,2,12-14H2,1H3,(H,23,28)(H,26,27).
What are the key properties of 3-[[3-[(2-chlorobenzoyl)amino]-3-phenylpropanoyl]-ethylamino]propanoic acid?
3-[[3-[(2-chlorobenzoyl)amino]-3-phenylpropanoyl]-ethylamino]propanoic acid has a molecular weight of 402.88 g/mol, XLogP of 3.52, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[(2-chlorobenzoyl)amino]-3-phenylpropanoyl]-ethylamino]propanoic acid is sourced from PubChem (CID 166224732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).