2-[(3-bromobenzoyl)amino]-4-hydroxybutanoic acid

C11H12BrNO4 — CID 61243644

IUPAC2-[(3-bromobenzoyl)amino]-4-hydroxybutanoic acid
SMILESO=C(NC(CCO)C(=O)O)c1cccc(Br)c1
InChIInChI=1S/C11H12BrNO4/c12-8-3-1-2-7(6-8)10(15)13-9(4-5-14)11(16)17/h1-3,6,9,14H,4-5H2,(H,13,15)(H,16,17)
InChIKeyGMPQYKDPRXPLFV-UHFFFAOYSA-N
MW302.12 g/mol
LogP1.01
Rot. Bonds5

About 2-[(3-bromobenzoyl)amino]-4-hydroxybutanoic acid

2-[(3-bromobenzoyl)amino]-4-hydroxybutanoic acid (PubChem CID 61243644) has the molecular formula C11H12BrNO4 and a molecular weight of 302.12 g/mol. Its IUPAC name is 2-[(3-bromobenzoyl)amino]-4-hydroxybutanoic acid.

Molecular Properties

Compound Name2-[(3-bromobenzoyl)amino]-4-hydroxybutanoic acid
PubChem CID61243644
Molecular FormulaC11H12BrNO4
Molecular Weight302.12 g/mol
Exact Mass300.99
IUPAC Name2-[(3-bromobenzoyl)amino]-4-hydroxybutanoic acid
SMILESO=C(NC(CCO)C(=O)O)c1cccc(Br)c1
InChIInChI=1S/C11H12BrNO4/c12-8-3-1-2-7(6-8)10(15)13-9(4-5-14)11(16)17/h1-3,6,9,14H,4-5H2,(H,13,15)(H,16,17)
InChIKeyGMPQYKDPRXPLFV-UHFFFAOYSA-N
XLogP1.01
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.12
LogP ≤ 51.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

5-amino-2-[(3-bromobenzoyl)amino]-5-oxopentanoic acid
CID 24693335
(2S)-4-hydroxy-2-[(3-iodobenzoyl)amino]butanoic acid
CID 107821988
(2R)-2-[(4-bromobenzoyl)amino]-4-hydroxybutanoic acid
CID 107823375
4-amino-2-[(3-bromobenzoyl)amino]-4-oxobutanoic acid
CID 24693230
2-[[3-(dimethylamino)benzoyl]amino]-4-hydroxybutanoic acid
CID 61244556
2-[(3-cyanobenzoyl)amino]-4-hydroxybutanoic acid
CID 61242361
(2S)-4-hydroxy-2-[(3-pyrrol-1-ylbenzoyl)amino]butanoic acid
CID 107822185
(2R)-2-[(3-bromo-4-methylbenzoyl)amino]-4-hydroxybutanoic acid
CID 107823350
2-[(5-bromo-2-chlorobenzoyl)amino]-4-hydroxybutanoic acid
CID 61244022
(2R)-2-[[3-[[(1R)-1,3-dicarboxypropyl]carbamoyl]benzoyl]amino]pentanedioic acid
CID 99966260
2-[[2-(3-bromophenoxy)acetyl]amino]-4-hydroxybutanoic acid
CID 61243301
2-[(3,4-difluorobenzoyl)amino]-4-hydroxybutanoic acid
CID 61242712

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromobenzoyl)amino]-4-hydroxybutanoic acid?
The IUPAC name of 2-[(3-bromobenzoyl)amino]-4-hydroxybutanoic acid (CID 61243644) is 2-[(3-bromobenzoyl)amino]-4-hydroxybutanoic acid.
What is the SMILES notation for 2-[(3-bromobenzoyl)amino]-4-hydroxybutanoic acid?
The canonical SMILES for 2-[(3-bromobenzoyl)amino]-4-hydroxybutanoic acid is O=C(NC(CCO)C(=O)O)c1cccc(Br)c1.
What is the InChIKey of 2-[(3-bromobenzoyl)amino]-4-hydroxybutanoic acid?
The InChIKey is GMPQYKDPRXPLFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNO4/c12-8-3-1-2-7(6-8)10(15)13-9(4-5-14)11(16)17/h1-3,6,9,14H,4-5H2,(H,13,15)(H,16,17).
What are the key properties of 2-[(3-bromobenzoyl)amino]-4-hydroxybutanoic acid?
2-[(3-bromobenzoyl)amino]-4-hydroxybutanoic acid has a molecular weight of 302.12 g/mol, XLogP of 1.01, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromobenzoyl)amino]-4-hydroxybutanoic acid is sourced from PubChem (CID 61243644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).