3-[(4-chloro-3-methylbenzoyl)amino]-3-(3,4-dimethoxyphenyl)propanoic acid

C19H20ClNO5 — CID 120684289

IUPAC3-[(4-chloro-3-methylbenzoyl)amino]-3-(3,4-dimethoxyphenyl)propanoic acid
SMILESCOc1ccc(C(CC(=O)O)NC(=O)c2ccc(Cl)c(C)c2)cc1OC
InChIInChI=1S/C19H20ClNO5/c1-11-8-13(4-6-14(11)20)19(24)21-15(10-18(22)23)12-5-7-16(25-2)17(9-12)26-3/h4-9,15H,10H2,1-3H3,(H,21,24)(H,22,23)
InChIKeyLXKRAMJDTKWZEY-UHFFFAOYSA-N
MW377.82 g/mol
LogP3.61
Rot. Bonds7

About 3-[(4-chloro-3-methylbenzoyl)amino]-3-(3,4-dimethoxyphenyl)propanoic acid

3-[(4-chloro-3-methylbenzoyl)amino]-3-(3,4-dimethoxyphenyl)propanoic acid (PubChem CID 120684289) has the molecular formula C19H20ClNO5 and a molecular weight of 377.82 g/mol. Its IUPAC name is 3-[(4-chloro-3-methylbenzoyl)amino]-3-(3,4-dimethoxyphenyl)propanoic acid.

Molecular Properties

Compound Name3-[(4-chloro-3-methylbenzoyl)amino]-3-(3,4-dimethoxyphenyl)propanoic acid
PubChem CID120684289
Molecular FormulaC19H20ClNO5
Molecular Weight377.82 g/mol
Exact Mass377.10
IUPAC Name3-[(4-chloro-3-methylbenzoyl)amino]-3-(3,4-dimethoxyphenyl)propanoic acid
SMILESCOc1ccc(C(CC(=O)O)NC(=O)c2ccc(Cl)c(C)c2)cc1OC
InChIInChI=1S/C19H20ClNO5/c1-11-8-13(4-6-14(11)20)19(24)21-15(10-18(22)23)12-5-7-16(25-2)17(9-12)26-3/h4-9,15H,10H2,1-3H3,(H,21,24)(H,22,23)
InChIKeyLXKRAMJDTKWZEY-UHFFFAOYSA-N
XLogP3.61
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.82
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-3-[(3,4-dichlorobenzoyl)amino]-3-(3,4-dimethoxyphenyl)propanoic acid
CID 1267320
(3R)-3-[(3,4-dichlorobenzoyl)amino]-3-(3,4-dimethoxyphenyl)propanoate
CID 7300191
N-[1-(3,4-dimethoxyphenyl)propyl]-3,4-dimethylbenzamide
CID 133201858
(3S)-3-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-3-(3,4-dimethoxyphenyl)propanoic acid
CID 7045094
3-chloro-N-[(1S)-1-(3,4-dimethoxyphenyl)propyl]-4-methoxybenzamide
CID 100648795
3-(3,4-dimethoxyphenyl)-3-[(6-methoxypyridine-3-carbonyl)amino]propanoic acid
CID 119107474
3-(3,4-dimethoxyphenyl)-3-[(1-methylbenzotriazole-5-carbonyl)amino]propanoic acid
CID 119135696
3-[(3,4-dimethoxybenzoyl)amino]-3-(4-propoxyphenyl)propanoic acid
CID 4190293
3-[[3-(cyanomethyl)benzoyl]amino]-3-(3,4-dimethoxyphenyl)propanoic acid
CID 119135701
N-[(1R)-1-(3,4-dimethoxyphenyl)propyl]benzamide
CID 7311220
N-[1-(3,4-dimethoxyphenyl)ethyl]-4-methoxy-3-methylbenzamide
CID 43874097
3-(3,4-dimethoxyphenyl)-3-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]propanoic acid
CID 119166945

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chloro-3-methylbenzoyl)amino]-3-(3,4-dimethoxyphenyl)propanoic acid?
The IUPAC name of 3-[(4-chloro-3-methylbenzoyl)amino]-3-(3,4-dimethoxyphenyl)propanoic acid (CID 120684289) is 3-[(4-chloro-3-methylbenzoyl)amino]-3-(3,4-dimethoxyphenyl)propanoic acid.
What is the SMILES notation for 3-[(4-chloro-3-methylbenzoyl)amino]-3-(3,4-dimethoxyphenyl)propanoic acid?
The canonical SMILES for 3-[(4-chloro-3-methylbenzoyl)amino]-3-(3,4-dimethoxyphenyl)propanoic acid is COc1ccc(C(CC(=O)O)NC(=O)c2ccc(Cl)c(C)c2)cc1OC.
What is the InChIKey of 3-[(4-chloro-3-methylbenzoyl)amino]-3-(3,4-dimethoxyphenyl)propanoic acid?
The InChIKey is LXKRAMJDTKWZEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClNO5/c1-11-8-13(4-6-14(11)20)19(24)21-15(10-18(22)23)12-5-7-16(25-2)17(9-12)26-3/h4-9,15H,10H2,1-3H3,(H,21,24)(H,22,23).
What are the key properties of 3-[(4-chloro-3-methylbenzoyl)amino]-3-(3,4-dimethoxyphenyl)propanoic acid?
3-[(4-chloro-3-methylbenzoyl)amino]-3-(3,4-dimethoxyphenyl)propanoic acid has a molecular weight of 377.82 g/mol, XLogP of 3.61, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chloro-3-methylbenzoyl)amino]-3-(3,4-dimethoxyphenyl)propanoic acid is sourced from PubChem (CID 120684289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).