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

C12H14BrNO5 — CID 114005012

IUPAC(2R)-2-[(3-bromo-4-methoxybenzoyl)amino]-4-hydroxybutanoic acid
SMILESCOc1ccc(C(=O)N[C@H](CCO)C(=O)O)cc1Br
InChIInChI=1S/C12H14BrNO5/c1-19-10-3-2-7(6-8(10)13)11(16)14-9(4-5-15)12(17)18/h2-3,6,9,15H,4-5H2,1H3,(H,14,16)(H,17,18)/t9-/m1/s1
InChIKeyMYBMBMUOJZWJRS-SECBINFHSA-N
MW332.15 g/mol
LogP1.02
Rot. Bonds6

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

(2R)-2-[(3-bromo-4-methoxybenzoyl)amino]-4-hydroxybutanoic acid (PubChem CID 114005012) has the molecular formula C12H14BrNO5 and a molecular weight of 332.15 g/mol. Its IUPAC name is (2R)-2-[(3-bromo-4-methoxybenzoyl)amino]-4-hydroxybutanoic acid.

Molecular Properties

Compound Name(2R)-2-[(3-bromo-4-methoxybenzoyl)amino]-4-hydroxybutanoic acid
PubChem CID114005012
Molecular FormulaC12H14BrNO5
Molecular Weight332.15 g/mol
Exact Mass331.01
IUPAC Name(2R)-2-[(3-bromo-4-methoxybenzoyl)amino]-4-hydroxybutanoic acid
SMILESCOc1ccc(C(=O)N[C@H](CCO)C(=O)O)cc1Br
InChIInChI=1S/C12H14BrNO5/c1-19-10-3-2-7(6-8(10)13)11(16)14-9(4-5-15)12(17)18/h2-3,6,9,15H,4-5H2,1H3,(H,14,16)(H,17,18)/t9-/m1/s1
InChIKeyMYBMBMUOJZWJRS-SECBINFHSA-N
XLogP1.02
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.15
LogP ≤ 51.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[(3-bromo-4-methoxybenzoyl)amino]-4-hydroxybutanoic acid
CID 114004862
(2S)-2-[(3,4-dimethoxybenzoyl)amino]-4-hydroxybutanoic acid
CID 107822287
2-[(3-bromo-4-methoxybenzoyl)amino]-5-methoxypentanoic acid
CID 81085672
(2R)-2-[(3-bromo-4-methoxybenzoyl)amino]-4-methylpentanoic acid
CID 78975418
(2R)-2-[(3-bromo-4-methylbenzoyl)amino]-4-hydroxybutanoic acid
CID 107823350
methyl 2-[(3-bromo-4-methoxybenzoyl)amino]-3-hydroxypropanoate
CID 43407222
2-[(3-bromo-4-methoxybenzoyl)amino]-3-methylbutanoic acid
CID 43241906
2-[(3,4-dimethylbenzoyl)amino]-4-hydroxybutanoic acid
CID 61243816
2-[(4-bromo-2-methoxybenzoyl)amino]-4-hydroxybutanoic acid
CID 113295962
(2R)-2-[(4-bromobenzoyl)amino]-4-hydroxybutanoic acid
CID 107823375
3-bromo-4-methoxy-N-[4-methyl-1-(methylamino)-1-oxopentan-2-yl]benzamide
CID 60776178
3-bromo-N-(2-hydroxy-1-phenylethyl)-4-methoxybenzamide
CID 63182178

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3-bromo-4-methoxybenzoyl)amino]-4-hydroxybutanoic acid?
The IUPAC name of (2R)-2-[(3-bromo-4-methoxybenzoyl)amino]-4-hydroxybutanoic acid (CID 114005012) is (2R)-2-[(3-bromo-4-methoxybenzoyl)amino]-4-hydroxybutanoic acid.
What is the SMILES notation for (2R)-2-[(3-bromo-4-methoxybenzoyl)amino]-4-hydroxybutanoic acid?
The canonical SMILES for (2R)-2-[(3-bromo-4-methoxybenzoyl)amino]-4-hydroxybutanoic acid is COc1ccc(C(=O)N[C@H](CCO)C(=O)O)cc1Br.
What is the InChIKey of (2R)-2-[(3-bromo-4-methoxybenzoyl)amino]-4-hydroxybutanoic acid?
The InChIKey is MYBMBMUOJZWJRS-SECBINFHSA-N. The full InChI is InChI=1S/C12H14BrNO5/c1-19-10-3-2-7(6-8(10)13)11(16)14-9(4-5-15)12(17)18/h2-3,6,9,15H,4-5H2,1H3,(H,14,16)(H,17,18)/t9-/m1/s1.
What are the key properties of (2R)-2-[(3-bromo-4-methoxybenzoyl)amino]-4-hydroxybutanoic acid?
(2R)-2-[(3-bromo-4-methoxybenzoyl)amino]-4-hydroxybutanoic acid has a molecular weight of 332.15 g/mol, XLogP of 1.02, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3-bromo-4-methoxybenzoyl)amino]-4-hydroxybutanoic acid is sourced from PubChem (CID 114005012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).