(3S)-3-[(2-bromobenzoyl)amino]-3-(4-ethoxy-3-methoxyphenyl)propanoic acid

C19H20BrNO5 — CID 1271460

IUPAC(3S)-3-[(2-bromobenzoyl)amino]-3-(4-ethoxy-3-methoxyphenyl)propanoic acid
SMILESCCOc1ccc([C@H](CC(=O)O)NC(=O)c2ccccc2Br)cc1OC
InChIInChI=1S/C19H20BrNO5/c1-3-26-16-9-8-12(10-17(16)25-2)15(11-18(22)23)21-19(24)13-6-4-5-7-14(13)20/h4-10,15H,3,11H2,1-2H3,(H,21,24)(H,22,23)/t15-/m0/s1
InChIKeySOPTYSZFMMDVKH-HNNXBMFYSA-N
MW422.28 g/mol
LogP3.80
Rot. Bonds8

About (3S)-3-[(2-bromobenzoyl)amino]-3-(4-ethoxy-3-methoxyphenyl)propanoic acid

(3S)-3-[(2-bromobenzoyl)amino]-3-(4-ethoxy-3-methoxyphenyl)propanoic acid (PubChem CID 1271460) has the molecular formula C19H20BrNO5 and a molecular weight of 422.28 g/mol. Its IUPAC name is (3S)-3-[(2-bromobenzoyl)amino]-3-(4-ethoxy-3-methoxyphenyl)propanoic acid.

Molecular Properties

Compound Name(3S)-3-[(2-bromobenzoyl)amino]-3-(4-ethoxy-3-methoxyphenyl)propanoic acid
PubChem CID1271460
Molecular FormulaC19H20BrNO5
Molecular Weight422.28 g/mol
Exact Mass421.05
IUPAC Name(3S)-3-[(2-bromobenzoyl)amino]-3-(4-ethoxy-3-methoxyphenyl)propanoic acid
SMILESCCOc1ccc([C@H](CC(=O)O)NC(=O)c2ccccc2Br)cc1OC
InChIInChI=1S/C19H20BrNO5/c1-3-26-16-9-8-12(10-17(16)25-2)15(11-18(22)23)21-19(24)13-6-4-5-7-14(13)20/h4-10,15H,3,11H2,1-2H3,(H,21,24)(H,22,23)/t15-/m0/s1
InChIKeySOPTYSZFMMDVKH-HNNXBMFYSA-N
XLogP3.80
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.28
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-3-[(2-bromobenzoyl)amino]propanoic acid
CID 1271461
2-bromo-N-[1-(4-ethoxy-3-methoxyphenyl)ethyl]benzamide
CID 46416040
3-acetamido-3-(4-ethoxy-3-methoxyphenyl)propanoic acid
CID 5121115
(3S)-3-(4-ethoxy-3-methoxyphenyl)-3-[(2-phenylacetyl)amino]propanoic acid
CID 1271468
(3S)-3-(4-ethoxy-3-methoxyphenyl)-3-[(2-nitrobenzoyl)amino]propanoate
CID 7291212
N-[1-(3,4-diethoxyphenyl)-3-phenylpropyl]-2-methoxybenzamide
CID 3345423
2-bromo-N-[1-(4-methoxyphenyl)propyl]benzamide
CID 51187408
3-(4-ethoxy-3-methoxyphenyl)-3-[(2-phenylacetyl)amino]propanoate
CID 3466163
5-bromo-2-ethoxy-N-(1-phenylpropyl)benzamide
CID 43911555
N-[(1R)-1-(3,4-dimethoxyphenyl)propyl]benzamide
CID 7311220
(3S)-3-(3,4-dimethoxyphenyl)-3-[(2-fluorobenzoyl)amino]propanoate
CID 6926618
(3S)-3-(4-ethoxy-3-methoxyphenyl)-3-[(4-methylphenyl)sulfonylamino]propanoic acid
CID 1271809

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(2-bromobenzoyl)amino]-3-(4-ethoxy-3-methoxyphenyl)propanoic acid?
The IUPAC name of (3S)-3-[(2-bromobenzoyl)amino]-3-(4-ethoxy-3-methoxyphenyl)propanoic acid (CID 1271460) is (3S)-3-[(2-bromobenzoyl)amino]-3-(4-ethoxy-3-methoxyphenyl)propanoic acid.
What is the SMILES notation for (3S)-3-[(2-bromobenzoyl)amino]-3-(4-ethoxy-3-methoxyphenyl)propanoic acid?
The canonical SMILES for (3S)-3-[(2-bromobenzoyl)amino]-3-(4-ethoxy-3-methoxyphenyl)propanoic acid is CCOc1ccc([C@H](CC(=O)O)NC(=O)c2ccccc2Br)cc1OC.
What is the InChIKey of (3S)-3-[(2-bromobenzoyl)amino]-3-(4-ethoxy-3-methoxyphenyl)propanoic acid?
The InChIKey is SOPTYSZFMMDVKH-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H20BrNO5/c1-3-26-16-9-8-12(10-17(16)25-2)15(11-18(22)23)21-19(24)13-6-4-5-7-14(13)20/h4-10,15H,3,11H2,1-2H3,(H,21,24)(H,22,23)/t15-/m0/s1.
What are the key properties of (3S)-3-[(2-bromobenzoyl)amino]-3-(4-ethoxy-3-methoxyphenyl)propanoic acid?
(3S)-3-[(2-bromobenzoyl)amino]-3-(4-ethoxy-3-methoxyphenyl)propanoic acid has a molecular weight of 422.28 g/mol, XLogP of 3.80, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(2-bromobenzoyl)amino]-3-(4-ethoxy-3-methoxyphenyl)propanoic acid is sourced from PubChem (CID 1271460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).