3-[4-(4-chlorophenyl)butanoylamino]-2-phenylpropanoic acid

C19H20ClNO3 — CID 119254555

IUPAC3-[4-(4-chlorophenyl)butanoylamino]-2-phenylpropanoic acid
SMILESO=C(CCCc1ccc(Cl)cc1)NCC(C(=O)O)c1ccccc1
InChIInChI=1S/C19H20ClNO3/c20-16-11-9-14(10-12-16)5-4-8-18(22)21-13-17(19(23)24)15-6-2-1-3-7-15/h1-3,6-7,9-12,17H,4-5,8,13H2,(H,21,22)(H,23,24)
InChIKeyLSGPSICOBAJMBZ-UHFFFAOYSA-N
MW345.83 g/mol
LogP3.65
Rot. Bonds8

About 3-[4-(4-chlorophenyl)butanoylamino]-2-phenylpropanoic acid

3-[4-(4-chlorophenyl)butanoylamino]-2-phenylpropanoic acid (PubChem CID 119254555) has the molecular formula C19H20ClNO3 and a molecular weight of 345.83 g/mol. Its IUPAC name is 3-[4-(4-chlorophenyl)butanoylamino]-2-phenylpropanoic acid.

Molecular Properties

Compound Name3-[4-(4-chlorophenyl)butanoylamino]-2-phenylpropanoic acid
PubChem CID119254555
Molecular FormulaC19H20ClNO3
Molecular Weight345.83 g/mol
Exact Mass345.11
IUPAC Name3-[4-(4-chlorophenyl)butanoylamino]-2-phenylpropanoic acid
SMILESO=C(CCCc1ccc(Cl)cc1)NCC(C(=O)O)c1ccccc1
InChIInChI=1S/C19H20ClNO3/c20-16-11-9-14(10-12-16)5-4-8-18(22)21-13-17(19(23)24)15-6-2-1-3-7-15/h1-3,6-7,9-12,17H,4-5,8,13H2,(H,21,22)(H,23,24)
InChIKeyLSGPSICOBAJMBZ-UHFFFAOYSA-N
XLogP3.65
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.83
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-phenyl-3-(4-phenylbutanoylamino)propanoic acid
CID 119254757
3-(6-aminohexanoylamino)-2-phenylpropanoic acid
CID 62883152
2-[[4-(4-chlorophenyl)butanoylamino]methyl]-4-methylpentanoic acid
CID 119252864
3-(hexanoylamino)-2-phenylpropanoic acid
CID 62883847
N-(2-aminopropyl)-4-(4-chlorophenyl)butanamide
CID 82354216
3-[[2-[3-(4-methylphenyl)propanoylamino]acetyl]amino]-2-phenylpropanoic acid
CID 119254809
(2R)-3-(pent-4-enoylamino)-2-phenylpropanoic acid
CID 94888525
N-[2-[4-(4-chlorophenyl)butanoylamino]ethyl]benzamide
CID 110309420
(2S)-2-hydroxy-3-(4-phenylbutanoylamino)propanoic acid
CID 114006473
3-(4-methylpentanoylamino)-2-phenylpropanoic acid
CID 62883511
(2S)-3-[4-(1,3-benzothiazol-2-yl)butanoylamino]-2-phenylpropanoic acid
CID 97234535
3-[(5-chlorofuran-2-carbonyl)amino]-2-phenylpropanoic acid
CID 62883681

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-chlorophenyl)butanoylamino]-2-phenylpropanoic acid?
The IUPAC name of 3-[4-(4-chlorophenyl)butanoylamino]-2-phenylpropanoic acid (CID 119254555) is 3-[4-(4-chlorophenyl)butanoylamino]-2-phenylpropanoic acid.
What is the SMILES notation for 3-[4-(4-chlorophenyl)butanoylamino]-2-phenylpropanoic acid?
The canonical SMILES for 3-[4-(4-chlorophenyl)butanoylamino]-2-phenylpropanoic acid is O=C(CCCc1ccc(Cl)cc1)NCC(C(=O)O)c1ccccc1.
What is the InChIKey of 3-[4-(4-chlorophenyl)butanoylamino]-2-phenylpropanoic acid?
The InChIKey is LSGPSICOBAJMBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClNO3/c20-16-11-9-14(10-12-16)5-4-8-18(22)21-13-17(19(23)24)15-6-2-1-3-7-15/h1-3,6-7,9-12,17H,4-5,8,13H2,(H,21,22)(H,23,24).
What are the key properties of 3-[4-(4-chlorophenyl)butanoylamino]-2-phenylpropanoic acid?
3-[4-(4-chlorophenyl)butanoylamino]-2-phenylpropanoic acid has a molecular weight of 345.83 g/mol, XLogP of 3.65, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-chlorophenyl)butanoylamino]-2-phenylpropanoic acid is sourced from PubChem (CID 119254555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).