(2S,3R)-2-[(4-bromo-3,5-dimethoxybenzoyl)amino]-3-hydroxybutanoic acid

C13H16BrNO6 — CID 104964557

IUPAC(2S,3R)-2-[(4-bromo-3,5-dimethoxybenzoyl)amino]-3-hydroxybutanoic acid
SMILESCOc1cc(C(=O)N[C@H](C(=O)O)[C@@H](C)O)cc(OC)c1Br
InChIInChI=1S/C13H16BrNO6/c1-6(16)11(13(18)19)15-12(17)7-4-8(20-2)10(14)9(5-7)21-3/h4-6,11,16H,1-3H3,(H,15,17)(H,18,19)/t6-,11+/m1/s1
InChIKeyFAFLCPKNTASWIC-KBUNVGBDSA-N
MW362.18 g/mol
LogP1.03
Rot. Bonds6

About (2S,3R)-2-[(4-bromo-3,5-dimethoxybenzoyl)amino]-3-hydroxybutanoic acid

(2S,3R)-2-[(4-bromo-3,5-dimethoxybenzoyl)amino]-3-hydroxybutanoic acid (PubChem CID 104964557) has the molecular formula C13H16BrNO6 and a molecular weight of 362.18 g/mol. Its IUPAC name is (2S,3R)-2-[(4-bromo-3,5-dimethoxybenzoyl)amino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name(2S,3R)-2-[(4-bromo-3,5-dimethoxybenzoyl)amino]-3-hydroxybutanoic acid
PubChem CID104964557
Molecular FormulaC13H16BrNO6
Molecular Weight362.18 g/mol
Exact Mass361.02
IUPAC Name(2S,3R)-2-[(4-bromo-3,5-dimethoxybenzoyl)amino]-3-hydroxybutanoic acid
SMILESCOc1cc(C(=O)N[C@H](C(=O)O)[C@@H](C)O)cc(OC)c1Br
InChIInChI=1S/C13H16BrNO6/c1-6(16)11(13(18)19)15-12(17)7-4-8(20-2)10(14)9(5-7)21-3/h4-6,11,16H,1-3H3,(H,15,17)(H,18,19)/t6-,11+/m1/s1
InChIKeyFAFLCPKNTASWIC-KBUNVGBDSA-N
XLogP1.03
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.18
LogP ≤ 51.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3-bromo-4-methoxybenzoyl)amino]-3-methylbutanoic acid
CID 43241906
3-[(4-bromo-3,5-dimethoxybenzoyl)amino]-2-hydroxypropanoic acid
CID 66167441
4-bromo-N-[(2R)-2-hydroxypropyl]-3,5-dimethoxybenzamide
CID 83031498
4-bromo-3,5-dimethoxy-N-methylbenzamide
CID 47122657
2-[(6-bromopyridine-3-carbonyl)amino]-3-hydroxybutanoic acid
CID 66465881
3-hydroxy-2-[(6-methoxypyridine-3-carbonyl)amino]butanoic acid
CID 43353726
4-[(4-bromo-3,5-dimethoxybenzoyl)amino]-2-methylbutanoic acid
CID 80537436
(2S,3R)-2-[[3-[[(1S,2R)-1-carboxy-2-hydroxypropyl]carbamoyl]benzoyl]amino]-3-hydroxybutanoic acid
CID 40571808
4-bromo-3,5-dimethoxy-N-[1-oxo-1-(propylamino)propan-2-yl]benzamide
CID 17412288
2-[(6-bromonaphthalene-2-carbonyl)amino]-3-hydroxybutanoic acid
CID 115353629
4-bromo-3,5-dimethoxy-N-[1-(1H-pyrazol-4-yl)ethyl]benzamide
CID 103856688
3-hydroxy-2-[[4-(methoxymethyl)benzoyl]amino]butanoic acid
CID 43238754

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[(4-bromo-3,5-dimethoxybenzoyl)amino]-3-hydroxybutanoic acid?
The IUPAC name of (2S,3R)-2-[(4-bromo-3,5-dimethoxybenzoyl)amino]-3-hydroxybutanoic acid (CID 104964557) is (2S,3R)-2-[(4-bromo-3,5-dimethoxybenzoyl)amino]-3-hydroxybutanoic acid.
What is the SMILES notation for (2S,3R)-2-[(4-bromo-3,5-dimethoxybenzoyl)amino]-3-hydroxybutanoic acid?
The canonical SMILES for (2S,3R)-2-[(4-bromo-3,5-dimethoxybenzoyl)amino]-3-hydroxybutanoic acid is COc1cc(C(=O)N[C@H](C(=O)O)[C@@H](C)O)cc(OC)c1Br.
What is the InChIKey of (2S,3R)-2-[(4-bromo-3,5-dimethoxybenzoyl)amino]-3-hydroxybutanoic acid?
The InChIKey is FAFLCPKNTASWIC-KBUNVGBDSA-N. The full InChI is InChI=1S/C13H16BrNO6/c1-6(16)11(13(18)19)15-12(17)7-4-8(20-2)10(14)9(5-7)21-3/h4-6,11,16H,1-3H3,(H,15,17)(H,18,19)/t6-,11+/m1/s1.
What are the key properties of (2S,3R)-2-[(4-bromo-3,5-dimethoxybenzoyl)amino]-3-hydroxybutanoic acid?
(2S,3R)-2-[(4-bromo-3,5-dimethoxybenzoyl)amino]-3-hydroxybutanoic acid has a molecular weight of 362.18 g/mol, XLogP of 1.03, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-[(4-bromo-3,5-dimethoxybenzoyl)amino]-3-hydroxybutanoic acid is sourced from PubChem (CID 104964557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).