(3S)-3-[(3,4-dichlorobenzoyl)amino]-3-(3,4-dimethoxyphenyl)propanoic acid

C18H17Cl2NO5 — CID 1267320

IUPAC(3S)-3-[(3,4-dichlorobenzoyl)amino]-3-(3,4-dimethoxyphenyl)propanoic acid
SMILESCOc1ccc([C@H](CC(=O)O)NC(=O)c2ccc(Cl)c(Cl)c2)cc1OC
InChIInChI=1S/C18H17Cl2NO5/c1-25-15-6-4-10(8-16(15)26-2)14(9-17(22)23)21-18(24)11-3-5-12(19)13(20)7-11/h3-8,14H,9H2,1-2H3,(H,21,24)(H,22,23)/t14-/m0/s1
InChIKeyGQSFVVOQEBPUEG-AWEZNQCLSA-N
MW398.24 g/mol
LogP3.96
Rot. Bonds7

About (3S)-3-[(3,4-dichlorobenzoyl)amino]-3-(3,4-dimethoxyphenyl)propanoic acid

(3S)-3-[(3,4-dichlorobenzoyl)amino]-3-(3,4-dimethoxyphenyl)propanoic acid (PubChem CID 1267320) has the molecular formula C18H17Cl2NO5 and a molecular weight of 398.24 g/mol. Its IUPAC name is (3S)-3-[(3,4-dichlorobenzoyl)amino]-3-(3,4-dimethoxyphenyl)propanoic acid.

Molecular Properties

Compound Name(3S)-3-[(3,4-dichlorobenzoyl)amino]-3-(3,4-dimethoxyphenyl)propanoic acid
PubChem CID1267320
Molecular FormulaC18H17Cl2NO5
Molecular Weight398.24 g/mol
Exact Mass397.05
IUPAC Name(3S)-3-[(3,4-dichlorobenzoyl)amino]-3-(3,4-dimethoxyphenyl)propanoic acid
SMILESCOc1ccc([C@H](CC(=O)O)NC(=O)c2ccc(Cl)c(Cl)c2)cc1OC
InChIInChI=1S/C18H17Cl2NO5/c1-25-15-6-4-10(8-16(15)26-2)14(9-17(22)23)21-18(24)11-3-5-12(19)13(20)7-11/h3-8,14H,9H2,1-2H3,(H,21,24)(H,22,23)/t14-/m0/s1
InChIKeyGQSFVVOQEBPUEG-AWEZNQCLSA-N
XLogP3.96
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.24
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3S)-3-[(3,4-dichlorobenzoyl)amino]-3-(3,4-dimethoxyphenyl)propanoic acid with MolForge

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Related Compounds

3-[(4-chloro-3-methylbenzoyl)amino]-3-(3,4-dimethoxyphenyl)propanoic acid
CID 120684289
(3R)-3-[(3,4-dichlorobenzoyl)amino]-3-(3,4-dimethoxyphenyl)propanoate
CID 7300191
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-[1-(3,4-dimethoxyphenyl)propyl]-3,4-dimethylbenzamide
CID 133201858
methyl 3-(2H-benzotriazole-5-carbonylamino)-3-(3,4-dimethoxyphenyl)propanoate
CID 17425922
N-[(1R)-1-(3,4-dimethoxyphenyl)propyl]benzamide
CID 7311220
ethyl (3S)-3-[(3,4-dichlorobenzoyl)amino]-3-(4-methoxyphenyl)propanoate
CID 7310426
(3R)-3-(3,4-dimethoxyphenyl)-3-[(5-methylpyrazine-2-carbonyl)amino]propanoic acid
CID 95774883

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(3,4-dichlorobenzoyl)amino]-3-(3,4-dimethoxyphenyl)propanoic acid?
The IUPAC name of (3S)-3-[(3,4-dichlorobenzoyl)amino]-3-(3,4-dimethoxyphenyl)propanoic acid (CID 1267320) is (3S)-3-[(3,4-dichlorobenzoyl)amino]-3-(3,4-dimethoxyphenyl)propanoic acid.
What is the SMILES notation for (3S)-3-[(3,4-dichlorobenzoyl)amino]-3-(3,4-dimethoxyphenyl)propanoic acid?
The canonical SMILES for (3S)-3-[(3,4-dichlorobenzoyl)amino]-3-(3,4-dimethoxyphenyl)propanoic acid is COc1ccc([C@H](CC(=O)O)NC(=O)c2ccc(Cl)c(Cl)c2)cc1OC.
What is the InChIKey of (3S)-3-[(3,4-dichlorobenzoyl)amino]-3-(3,4-dimethoxyphenyl)propanoic acid?
The InChIKey is GQSFVVOQEBPUEG-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H17Cl2NO5/c1-25-15-6-4-10(8-16(15)26-2)14(9-17(22)23)21-18(24)11-3-5-12(19)13(20)7-11/h3-8,14H,9H2,1-2H3,(H,21,24)(H,22,23)/t14-/m0/s1.
What are the key properties of (3S)-3-[(3,4-dichlorobenzoyl)amino]-3-(3,4-dimethoxyphenyl)propanoic acid?
(3S)-3-[(3,4-dichlorobenzoyl)amino]-3-(3,4-dimethoxyphenyl)propanoic acid has a molecular weight of 398.24 g/mol, XLogP of 3.96, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(3,4-dichlorobenzoyl)amino]-3-(3,4-dimethoxyphenyl)propanoic acid is sourced from PubChem (CID 1267320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).