3-[3-(4-chlorophenyl)propanoylamino]-2-methyl-3-phenylpropanoic acid

C19H20ClNO3 — CID 119218761

IUPAC3-[3-(4-chlorophenyl)propanoylamino]-2-methyl-3-phenylpropanoic acid
SMILESCC(C(=O)O)C(NC(=O)CCc1ccc(Cl)cc1)c1ccccc1
InChIInChI=1S/C19H20ClNO3/c1-13(19(23)24)18(15-5-3-2-4-6-15)21-17(22)12-9-14-7-10-16(20)11-8-14/h2-8,10-11,13,18H,9,12H2,1H3,(H,21,22)(H,23,24)
InChIKeyBQDMWKCAJCXINV-UHFFFAOYSA-N
MW345.83 g/mol
LogP3.85
Rot. Bonds7

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

3-[3-(4-chlorophenyl)propanoylamino]-2-methyl-3-phenylpropanoic acid (PubChem CID 119218761) has the molecular formula C19H20ClNO3 and a molecular weight of 345.83 g/mol. Its IUPAC name is 3-[3-(4-chlorophenyl)propanoylamino]-2-methyl-3-phenylpropanoic acid.

Molecular Properties

Compound Name3-[3-(4-chlorophenyl)propanoylamino]-2-methyl-3-phenylpropanoic acid
PubChem CID119218761
Molecular FormulaC19H20ClNO3
Molecular Weight345.83 g/mol
Exact Mass345.11
IUPAC Name3-[3-(4-chlorophenyl)propanoylamino]-2-methyl-3-phenylpropanoic acid
SMILESCC(C(=O)O)C(NC(=O)CCc1ccc(Cl)cc1)c1ccccc1
InChIInChI=1S/C19H20ClNO3/c1-13(19(23)24)18(15-5-3-2-4-6-15)21-17(22)12-9-14-7-10-16(20)11-8-14/h2-8,10-11,13,18H,9,12H2,1H3,(H,21,22)(H,23,24)
InChIKeyBQDMWKCAJCXINV-UHFFFAOYSA-N
XLogP3.85
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.83
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[3-(4-methoxyphenyl)propanoylamino]-2-methyl-3-phenylpropanoic acid
CID 119218911
2-methyl-3-[4-(4-methylphenyl)butanoylamino]-3-phenylpropanoic acid
CID 119218621
3-[3-(3,5-dimethoxyphenyl)propanoylamino]-2-methyl-3-phenylpropanoic acid
CID 119218913
3-[3-(furan-2-yl)propanoylamino]-2-methyl-3-phenylpropanoic acid
CID 119218976
(2R,3R)-3-[[2-(4-fluorophenyl)acetyl]amino]-2-methyl-3-phenylpropanoic acid
CID 99849385
3-(3-cyclopropylpropanoylamino)-2-methyl-3-phenylpropanoic acid
CID 119219119
3-(4-chlorophenyl)-N-pentan-3-ylpropanamide
CID 94500233
3-[[5-(dimethylamino)-5-oxopentanoyl]amino]-2-methyl-3-phenylpropanoic acid
CID 119219112
3-[[2-(2-fluorophenyl)acetyl]amino]-2-methyl-3-phenylpropanoic acid
CID 75513395
3-(3-cyclobutylpropanoylamino)-2-methyl-3-phenylpropanoic acid
CID 120522194
3-[[2-[acetyl(2-phenylethyl)amino]acetyl]amino]-2-methyl-3-phenylpropanoic acid
CID 120522235
3-[3-(4-methoxyphenyl)sulfanylpropanoylamino]-2-methyl-3-phenylpropanoic acid
CID 119218767

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-chlorophenyl)propanoylamino]-2-methyl-3-phenylpropanoic acid?
The IUPAC name of 3-[3-(4-chlorophenyl)propanoylamino]-2-methyl-3-phenylpropanoic acid (CID 119218761) is 3-[3-(4-chlorophenyl)propanoylamino]-2-methyl-3-phenylpropanoic acid.
What is the SMILES notation for 3-[3-(4-chlorophenyl)propanoylamino]-2-methyl-3-phenylpropanoic acid?
The canonical SMILES for 3-[3-(4-chlorophenyl)propanoylamino]-2-methyl-3-phenylpropanoic acid is CC(C(=O)O)C(NC(=O)CCc1ccc(Cl)cc1)c1ccccc1.
What is the InChIKey of 3-[3-(4-chlorophenyl)propanoylamino]-2-methyl-3-phenylpropanoic acid?
The InChIKey is BQDMWKCAJCXINV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClNO3/c1-13(19(23)24)18(15-5-3-2-4-6-15)21-17(22)12-9-14-7-10-16(20)11-8-14/h2-8,10-11,13,18H,9,12H2,1H3,(H,21,22)(H,23,24).
What are the key properties of 3-[3-(4-chlorophenyl)propanoylamino]-2-methyl-3-phenylpropanoic acid?
3-[3-(4-chlorophenyl)propanoylamino]-2-methyl-3-phenylpropanoic acid has a molecular weight of 345.83 g/mol, XLogP of 3.85, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-chlorophenyl)propanoylamino]-2-methyl-3-phenylpropanoic acid is sourced from PubChem (CID 119218761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).