4-[(4-bromophenyl)methylcarbamoylamino]-2-hydroxybutanoic acid

C12H15BrN2O4 — CID 107838243

IUPAC4-[(4-bromophenyl)methylcarbamoylamino]-2-hydroxybutanoic acid
SMILESO=C(NCCC(O)C(=O)O)NCc1ccc(Br)cc1
InChIInChI=1S/C12H15BrN2O4/c13-9-3-1-8(2-4-9)7-15-12(19)14-6-5-10(16)11(17)18/h1-4,10,16H,5-7H2,(H,17,18)(H2,14,15,19)
InChIKeyVORKJDSMNFONFW-UHFFFAOYSA-N
MW331.17 g/mol
LogP1.08
Rot. Bonds6

About 4-[(4-bromophenyl)methylcarbamoylamino]-2-hydroxybutanoic acid

4-[(4-bromophenyl)methylcarbamoylamino]-2-hydroxybutanoic acid (PubChem CID 107838243) has the molecular formula C12H15BrN2O4 and a molecular weight of 331.17 g/mol. Its IUPAC name is 4-[(4-bromophenyl)methylcarbamoylamino]-2-hydroxybutanoic acid.

Molecular Properties

Compound Name4-[(4-bromophenyl)methylcarbamoylamino]-2-hydroxybutanoic acid
PubChem CID107838243
Molecular FormulaC12H15BrN2O4
Molecular Weight331.17 g/mol
Exact Mass330.02
IUPAC Name4-[(4-bromophenyl)methylcarbamoylamino]-2-hydroxybutanoic acid
SMILESO=C(NCCC(O)C(=O)O)NCc1ccc(Br)cc1
InChIInChI=1S/C12H15BrN2O4/c13-9-3-1-8(2-4-9)7-15-12(19)14-6-5-10(16)11(17)18/h1-4,10,16H,5-7H2,(H,17,18)(H2,14,15,19)
InChIKeyVORKJDSMNFONFW-UHFFFAOYSA-N
XLogP1.08
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.17
LogP ≤ 51.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-4-[(4-fluorophenyl)methylcarbamoylamino]-2-hydroxybutanoic acid
CID 107838142
1-[(4-bromophenyl)methyl]-3-(3-hydroxypentyl)urea
CID 75382274
4-(furan-3-ylmethylcarbamoylamino)-2-hydroxybutanoic acid
CID 107841243
(2S)-4-(furan-3-ylmethylcarbamoylamino)-2-hydroxybutanoic acid
CID 107841245
1-(2-aminoethyl)-3-[(4-bromophenyl)methyl]urea
CID 117235648
(2S)-2-hydroxy-4-[(2,4,6-tribromophenyl)carbamoylamino]butanoic acid
CID 107838027
(2S)-4-[(4-fluoro-3,5-dimethylphenyl)methylcarbamoylamino]-2-hydroxybutanoic acid
CID 107840511
1-[(4-bromophenyl)methyl]-3-(5-hydroxypentyl)urea
CID 108899482
2-[[(4-bromophenyl)methylcarbamoylamino]methyl]-3-methylbutanoic acid
CID 65218363
(2S)-4-[[(E)-3-(4-bromophenyl)prop-2-enoyl]amino]-2-hydroxybutanoic acid
CID 107834475
4-[(5-bromo-2-fluorophenyl)carbamoylamino]-2-hydroxybutanoic acid
CID 114007198
1-benzyl-3-(3-hydroxybutyl)urea
CID 103670110

Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromophenyl)methylcarbamoylamino]-2-hydroxybutanoic acid?
The IUPAC name of 4-[(4-bromophenyl)methylcarbamoylamino]-2-hydroxybutanoic acid (CID 107838243) is 4-[(4-bromophenyl)methylcarbamoylamino]-2-hydroxybutanoic acid.
What is the SMILES notation for 4-[(4-bromophenyl)methylcarbamoylamino]-2-hydroxybutanoic acid?
The canonical SMILES for 4-[(4-bromophenyl)methylcarbamoylamino]-2-hydroxybutanoic acid is O=C(NCCC(O)C(=O)O)NCc1ccc(Br)cc1.
What is the InChIKey of 4-[(4-bromophenyl)methylcarbamoylamino]-2-hydroxybutanoic acid?
The InChIKey is VORKJDSMNFONFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O4/c13-9-3-1-8(2-4-9)7-15-12(19)14-6-5-10(16)11(17)18/h1-4,10,16H,5-7H2,(H,17,18)(H2,14,15,19).
What are the key properties of 4-[(4-bromophenyl)methylcarbamoylamino]-2-hydroxybutanoic acid?
4-[(4-bromophenyl)methylcarbamoylamino]-2-hydroxybutanoic acid has a molecular weight of 331.17 g/mol, XLogP of 1.08, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromophenyl)methylcarbamoylamino]-2-hydroxybutanoic acid is sourced from PubChem (CID 107838243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).