(2R)-2-[(3-bromo-4-methylbenzoyl)amino]-4-hydroxybutanoic acid

C12H14BrNO4 — CID 107823350

IUPAC(2R)-2-[(3-bromo-4-methylbenzoyl)amino]-4-hydroxybutanoic acid
SMILESCc1ccc(C(=O)N[C@H](CCO)C(=O)O)cc1Br
InChIInChI=1S/C12H14BrNO4/c1-7-2-3-8(6-9(7)13)11(16)14-10(4-5-15)12(17)18/h2-3,6,10,15H,4-5H2,1H3,(H,14,16)(H,17,18)/t10-/m1/s1
InChIKeyARAWNKNKTLKTHJ-SNVBAGLBSA-N
MW316.15 g/mol
LogP1.32
Rot. Bonds5

About (2R)-2-[(3-bromo-4-methylbenzoyl)amino]-4-hydroxybutanoic acid

(2R)-2-[(3-bromo-4-methylbenzoyl)amino]-4-hydroxybutanoic acid (PubChem CID 107823350) has the molecular formula C12H14BrNO4 and a molecular weight of 316.15 g/mol. Its IUPAC name is (2R)-2-[(3-bromo-4-methylbenzoyl)amino]-4-hydroxybutanoic acid.

Molecular Properties

Compound Name(2R)-2-[(3-bromo-4-methylbenzoyl)amino]-4-hydroxybutanoic acid
PubChem CID107823350
Molecular FormulaC12H14BrNO4
Molecular Weight316.15 g/mol
Exact Mass315.01
IUPAC Name(2R)-2-[(3-bromo-4-methylbenzoyl)amino]-4-hydroxybutanoic acid
SMILESCc1ccc(C(=O)N[C@H](CCO)C(=O)O)cc1Br
InChIInChI=1S/C12H14BrNO4/c1-7-2-3-8(6-9(7)13)11(16)14-10(4-5-15)12(17)18/h2-3,6,10,15H,4-5H2,1H3,(H,14,16)(H,17,18)/t10-/m1/s1
InChIKeyARAWNKNKTLKTHJ-SNVBAGLBSA-N
XLogP1.32
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.15
LogP ≤ 51.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3,4-dimethylbenzoyl)amino]-4-hydroxybutanoic acid
CID 61243816
(2S)-2-[(3-bromo-4-methoxybenzoyl)amino]-4-hydroxybutanoic acid
CID 114004862
(2R)-2-[(3-bromo-4-methoxybenzoyl)amino]-4-hydroxybutanoic acid
CID 114005012
4-hydroxy-2-[(4-methylbenzoyl)amino]butanoic acid
CID 61243079
(2R)-2-[(4-bromobenzoyl)amino]-4-hydroxybutanoic acid
CID 107823375
methyl 2-[(3-bromo-4-methylbenzoyl)amino]-3-hydroxypropanoate
CID 81472391
2-[(3-bromobenzoyl)amino]-4-hydroxybutanoic acid
CID 61243644
2-[(3,4-difluorobenzoyl)amino]-4-hydroxybutanoic acid
CID 61242712
(2S)-2-[(3,4-dimethoxybenzoyl)amino]-4-hydroxybutanoic acid
CID 107822287
(2R)-2-[(3-bromo-4-methylbenzoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 104894327
4-hydroxy-2-[(4-hydroxybenzoyl)amino]butanoic acid
CID 61243635
4-hydroxy-2-[(4-propan-2-ylbenzoyl)amino]butanoic acid
CID 61243460

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3-bromo-4-methylbenzoyl)amino]-4-hydroxybutanoic acid?
The IUPAC name of (2R)-2-[(3-bromo-4-methylbenzoyl)amino]-4-hydroxybutanoic acid (CID 107823350) is (2R)-2-[(3-bromo-4-methylbenzoyl)amino]-4-hydroxybutanoic acid.
What is the SMILES notation for (2R)-2-[(3-bromo-4-methylbenzoyl)amino]-4-hydroxybutanoic acid?
The canonical SMILES for (2R)-2-[(3-bromo-4-methylbenzoyl)amino]-4-hydroxybutanoic acid is Cc1ccc(C(=O)N[C@H](CCO)C(=O)O)cc1Br.
What is the InChIKey of (2R)-2-[(3-bromo-4-methylbenzoyl)amino]-4-hydroxybutanoic acid?
The InChIKey is ARAWNKNKTLKTHJ-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H14BrNO4/c1-7-2-3-8(6-9(7)13)11(16)14-10(4-5-15)12(17)18/h2-3,6,10,15H,4-5H2,1H3,(H,14,16)(H,17,18)/t10-/m1/s1.
What are the key properties of (2R)-2-[(3-bromo-4-methylbenzoyl)amino]-4-hydroxybutanoic acid?
(2R)-2-[(3-bromo-4-methylbenzoyl)amino]-4-hydroxybutanoic acid has a molecular weight of 316.15 g/mol, XLogP of 1.32, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3-bromo-4-methylbenzoyl)amino]-4-hydroxybutanoic acid is sourced from PubChem (CID 107823350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).