(2S)-2-[(4-bromo-3-methoxyphenyl)carbamoylamino]-3-methylbutanoic acid

C13H17BrN2O4 — CID 82859069

IUPAC(2S)-2-[(4-bromo-3-methoxyphenyl)carbamoylamino]-3-methylbutanoic acid
SMILESCOc1cc(NC(=O)N[C@H](C(=O)O)C(C)C)ccc1Br
InChIInChI=1S/C13H17BrN2O4/c1-7(2)11(12(17)18)16-13(19)15-8-4-5-9(14)10(6-8)20-3/h4-7,11H,1-3H3,(H,17,18)(H2,15,16,19)/t11-/m0/s1
InChIKeyOGOVTHXFZFLCNV-NSHDSACASA-N
MW345.19 g/mol
LogP2.69
Rot. Bonds5

About (2S)-2-[(4-bromo-3-methoxyphenyl)carbamoylamino]-3-methylbutanoic acid

(2S)-2-[(4-bromo-3-methoxyphenyl)carbamoylamino]-3-methylbutanoic acid (PubChem CID 82859069) has the molecular formula C13H17BrN2O4 and a molecular weight of 345.19 g/mol. Its IUPAC name is (2S)-2-[(4-bromo-3-methoxyphenyl)carbamoylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(4-bromo-3-methoxyphenyl)carbamoylamino]-3-methylbutanoic acid
PubChem CID82859069
Molecular FormulaC13H17BrN2O4
Molecular Weight345.19 g/mol
Exact Mass344.04
IUPAC Name(2S)-2-[(4-bromo-3-methoxyphenyl)carbamoylamino]-3-methylbutanoic acid
SMILESCOc1cc(NC(=O)N[C@H](C(=O)O)C(C)C)ccc1Br
InChIInChI=1S/C13H17BrN2O4/c1-7(2)11(12(17)18)16-13(19)15-8-4-5-9(14)10(6-8)20-3/h4-7,11H,1-3H3,(H,17,18)(H2,15,16,19)/t11-/m0/s1
InChIKeyOGOVTHXFZFLCNV-NSHDSACASA-N
XLogP2.69
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.19
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[(4-bromo-3-methoxyphenyl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 103928242
(2S)-4-amino-2-[(4-bromo-3-methoxyphenyl)carbamoylamino]-4-oxobutanoic acid
CID 82860259
(2S,3R)-2-[(3-fluoro-4-methoxyphenyl)carbamoylamino]-3-hydroxybutanoic acid
CID 104965870
2-[(4-bromo-3-methoxyphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 82860101
N-[(4-bromo-3-methoxyphenyl)carbamoyl]-2-chloropropanamide
CID 82860607
N-(4-bromo-3-methoxyphenyl)-3-methyl-2-sulfanylbutanamide
CID 107033761
(2S)-2-amino-N-(4-bromo-3-methoxyphenyl)propanamide;hydrochloride
CID 119290157
(2R)-2-[(2,4-dimethoxyphenyl)carbamoylamino]-3-methylbutanoic acid
CID 79009289
3-(4-bromo-3-methoxyanilino)-2-methylpropanoic acid
CID 82867283
2-[(3-bromo-4-methoxybenzoyl)amino]-3-methylbutanoic acid
CID 43241906
(2R)-3-methyl-2-[(4-propan-2-ylphenyl)carbamoylamino]butanoic acid
CID 51553917
3-[(4-bromo-3-methoxyphenyl)carbamoyl-methylamino]-2-methylpropanoic acid
CID 82859933

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-bromo-3-methoxyphenyl)carbamoylamino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[(4-bromo-3-methoxyphenyl)carbamoylamino]-3-methylbutanoic acid (CID 82859069) is (2S)-2-[(4-bromo-3-methoxyphenyl)carbamoylamino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[(4-bromo-3-methoxyphenyl)carbamoylamino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[(4-bromo-3-methoxyphenyl)carbamoylamino]-3-methylbutanoic acid is COc1cc(NC(=O)N[C@H](C(=O)O)C(C)C)ccc1Br.
What is the InChIKey of (2S)-2-[(4-bromo-3-methoxyphenyl)carbamoylamino]-3-methylbutanoic acid?
The InChIKey is OGOVTHXFZFLCNV-NSHDSACASA-N. The full InChI is InChI=1S/C13H17BrN2O4/c1-7(2)11(12(17)18)16-13(19)15-8-4-5-9(14)10(6-8)20-3/h4-7,11H,1-3H3,(H,17,18)(H2,15,16,19)/t11-/m0/s1.
What are the key properties of (2S)-2-[(4-bromo-3-methoxyphenyl)carbamoylamino]-3-methylbutanoic acid?
(2S)-2-[(4-bromo-3-methoxyphenyl)carbamoylamino]-3-methylbutanoic acid has a molecular weight of 345.19 g/mol, XLogP of 2.69, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-bromo-3-methoxyphenyl)carbamoylamino]-3-methylbutanoic acid is sourced from PubChem (CID 82859069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).