(2S)-4-[(4-bromo-3-chlorophenyl)carbamoylamino]-2-hydroxybutanoic acid

C11H12BrClN2O4 — CID 107841614

IUPAC(2S)-4-[(4-bromo-3-chlorophenyl)carbamoylamino]-2-hydroxybutanoic acid
SMILESO=C(NCC[C@H](O)C(=O)O)Nc1ccc(Br)c(Cl)c1
InChIInChI=1S/C11H12BrClN2O4/c12-7-2-1-6(5-8(7)13)15-11(19)14-4-3-9(16)10(17)18/h1-2,5,9,16H,3-4H2,(H,17,18)(H2,14,15,19)/t9-/m0/s1
InChIKeySOODVAPITPZRAV-VIFPVBQESA-N
MW351.58 g/mol
LogP2.06
Rot. Bonds5

About (2S)-4-[(4-bromo-3-chlorophenyl)carbamoylamino]-2-hydroxybutanoic acid

(2S)-4-[(4-bromo-3-chlorophenyl)carbamoylamino]-2-hydroxybutanoic acid (PubChem CID 107841614) has the molecular formula C11H12BrClN2O4 and a molecular weight of 351.58 g/mol. Its IUPAC name is (2S)-4-[(4-bromo-3-chlorophenyl)carbamoylamino]-2-hydroxybutanoic acid.

Molecular Properties

Compound Name(2S)-4-[(4-bromo-3-chlorophenyl)carbamoylamino]-2-hydroxybutanoic acid
PubChem CID107841614
Molecular FormulaC11H12BrClN2O4
Molecular Weight351.58 g/mol
Exact Mass349.97
IUPAC Name(2S)-4-[(4-bromo-3-chlorophenyl)carbamoylamino]-2-hydroxybutanoic acid
SMILESO=C(NCC[C@H](O)C(=O)O)Nc1ccc(Br)c(Cl)c1
InChIInChI=1S/C11H12BrClN2O4/c12-7-2-1-6(5-8(7)13)15-11(19)14-4-3-9(16)10(17)18/h1-2,5,9,16H,3-4H2,(H,17,18)(H2,14,15,19)/t9-/m0/s1
InChIKeySOODVAPITPZRAV-VIFPVBQESA-N
XLogP2.06
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.58
LogP ≤ 52.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(3,4-dichlorophenyl)carbamoylamino]-2-hydroxybutanoic acid
CID 107835081
4-[(4-bromo-3-chlorobenzoyl)amino]-2-hydroxybutanoic acid
CID 107832355
(2S)-4-[(3-bromophenyl)carbamoylamino]-2-hydroxybutanoic acid
CID 107838138
(2S)-2-hydroxy-4-[(2,4,6-tribromophenyl)carbamoylamino]butanoic acid
CID 107838027
2-[(4-bromo-3-chlorophenyl)carbamoylamino]pentanedioic acid
CID 107614603
4-[(3-fluoro-4-nitrophenyl)carbamoylamino]-2-hydroxybutanoic acid
CID 107840687
(2S)-4-[(2-chlorophenyl)carbamoylamino]-2-hydroxybutanoic acid
CID 114006714
4-[(4-ethylphenyl)carbamoylamino]-2-hydroxybutanoic acid
CID 107838166
4-[(4-tert-butylphenyl)carbamoylamino]-2-hydroxybutanoic acid
CID 107837896
2-hydroxy-4-[(4-methoxy-3-methylphenyl)carbamoylamino]butanoic acid
CID 107839048
4-[(3,5-difluorophenyl)carbamoylamino]-2-hydroxybutanoic acid
CID 114007145
1-(3,4-dichlorophenyl)-3-(3,3-diphenylpropyl)urea
CID 3334285

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[(4-bromo-3-chlorophenyl)carbamoylamino]-2-hydroxybutanoic acid?
The IUPAC name of (2S)-4-[(4-bromo-3-chlorophenyl)carbamoylamino]-2-hydroxybutanoic acid (CID 107841614) is (2S)-4-[(4-bromo-3-chlorophenyl)carbamoylamino]-2-hydroxybutanoic acid.
What is the SMILES notation for (2S)-4-[(4-bromo-3-chlorophenyl)carbamoylamino]-2-hydroxybutanoic acid?
The canonical SMILES for (2S)-4-[(4-bromo-3-chlorophenyl)carbamoylamino]-2-hydroxybutanoic acid is O=C(NCC[C@H](O)C(=O)O)Nc1ccc(Br)c(Cl)c1.
What is the InChIKey of (2S)-4-[(4-bromo-3-chlorophenyl)carbamoylamino]-2-hydroxybutanoic acid?
The InChIKey is SOODVAPITPZRAV-VIFPVBQESA-N. The full InChI is InChI=1S/C11H12BrClN2O4/c12-7-2-1-6(5-8(7)13)15-11(19)14-4-3-9(16)10(17)18/h1-2,5,9,16H,3-4H2,(H,17,18)(H2,14,15,19)/t9-/m0/s1.
What are the key properties of (2S)-4-[(4-bromo-3-chlorophenyl)carbamoylamino]-2-hydroxybutanoic acid?
(2S)-4-[(4-bromo-3-chlorophenyl)carbamoylamino]-2-hydroxybutanoic acid has a molecular weight of 351.58 g/mol, XLogP of 2.06, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[(4-bromo-3-chlorophenyl)carbamoylamino]-2-hydroxybutanoic acid is sourced from PubChem (CID 107841614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).