(2S,3R)-2-[(2,6-dibromo-4-methylphenyl)carbamoylamino]-3-hydroxybutanoic acid

C12H14Br2N2O4 — CID 104965774

IUPAC(2S,3R)-2-[(2,6-dibromo-4-methylphenyl)carbamoylamino]-3-hydroxybutanoic acid
SMILESCc1cc(Br)c(NC(=O)N[C@H](C(=O)O)[C@@H](C)O)c(Br)c1
InChIInChI=1S/C12H14Br2N2O4/c1-5-3-7(13)10(8(14)4-5)16-12(20)15-9(6(2)17)11(18)19/h3-4,6,9,17H,1-2H3,(H,18,19)(H2,15,16,20)/t6-,9+/m1/s1
InChIKeyOAUMJDUFBUPNAP-MUWHJKNJSA-N
MW410.06 g/mol
LogP2.48
Rot. Bonds4

About (2S,3R)-2-[(2,6-dibromo-4-methylphenyl)carbamoylamino]-3-hydroxybutanoic acid

(2S,3R)-2-[(2,6-dibromo-4-methylphenyl)carbamoylamino]-3-hydroxybutanoic acid (PubChem CID 104965774) has the molecular formula C12H14Br2N2O4 and a molecular weight of 410.06 g/mol. Its IUPAC name is (2S,3R)-2-[(2,6-dibromo-4-methylphenyl)carbamoylamino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name(2S,3R)-2-[(2,6-dibromo-4-methylphenyl)carbamoylamino]-3-hydroxybutanoic acid
PubChem CID104965774
Molecular FormulaC12H14Br2N2O4
Molecular Weight410.06 g/mol
Exact Mass407.93
IUPAC Name(2S,3R)-2-[(2,6-dibromo-4-methylphenyl)carbamoylamino]-3-hydroxybutanoic acid
SMILESCc1cc(Br)c(NC(=O)N[C@H](C(=O)O)[C@@H](C)O)c(Br)c1
InChIInChI=1S/C12H14Br2N2O4/c1-5-3-7(13)10(8(14)4-5)16-12(20)15-9(6(2)17)11(18)19/h3-4,6,9,17H,1-2H3,(H,18,19)(H2,15,16,20)/t6-,9+/m1/s1
InChIKeyOAUMJDUFBUPNAP-MUWHJKNJSA-N
XLogP2.48
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.06
LogP ≤ 52.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Analyze (2S,3R)-2-[(2,6-dibromo-4-methylphenyl)carbamoylamino]-3-hydroxybutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S,3R)-2-[(4-bromo-2,6-dimethylphenyl)carbamoylamino]-3-hydroxybutanoic acid
CID 104965677
(2S,3R)-2-[(2-bromo-5-methylphenyl)carbamoylamino]-3-hydroxybutanoic acid
CID 104966496
(2S)-2-[(2,6-dibromo-4-methylphenyl)carbamoylamino]-4-methylpentanoic acid
CID 61183786
2-[(2-bromo-6-chloro-4-fluorophenyl)carbamoylamino]-3-hydroxybutanoic acid
CID 107614486
(2S,3R)-2-[(5-bromo-2-methylphenyl)carbamoylamino]-3-hydroxybutanoic acid
CID 104965913
2-[(5-bromo-2-methylphenyl)carbamoylamino]-3-hydroxybutanoic acid
CID 61206153
(2S,3R)-2-[(2,5-dibromophenyl)carbamoylamino]-3-hydroxybutanoic acid
CID 104966010
2-[(2,6-difluorophenyl)carbamoylamino]-3-hydroxybutanoic acid
CID 61195936
(2R)-2-[(3-bromo-5-methylphenyl)carbamoylamino]-3-methylbutanoic acid
CID 107576590
(2S,3R)-2-[(3-bromo-4-fluorophenyl)carbamoylamino]-3-hydroxybutanoic acid
CID 104966571
2-[(2-bromo-5-fluorophenyl)carbamoylamino]-3-hydroxybutanoic acid
CID 107629030
(2S,3R)-2-[(2,6-dichloro-3-methylphenyl)carbamoylamino]-3-hydroxybutanoic acid
CID 104965717

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[(2,6-dibromo-4-methylphenyl)carbamoylamino]-3-hydroxybutanoic acid?
The IUPAC name of (2S,3R)-2-[(2,6-dibromo-4-methylphenyl)carbamoylamino]-3-hydroxybutanoic acid (CID 104965774) is (2S,3R)-2-[(2,6-dibromo-4-methylphenyl)carbamoylamino]-3-hydroxybutanoic acid.
What is the SMILES notation for (2S,3R)-2-[(2,6-dibromo-4-methylphenyl)carbamoylamino]-3-hydroxybutanoic acid?
The canonical SMILES for (2S,3R)-2-[(2,6-dibromo-4-methylphenyl)carbamoylamino]-3-hydroxybutanoic acid is Cc1cc(Br)c(NC(=O)N[C@H](C(=O)O)[C@@H](C)O)c(Br)c1.
What is the InChIKey of (2S,3R)-2-[(2,6-dibromo-4-methylphenyl)carbamoylamino]-3-hydroxybutanoic acid?
The InChIKey is OAUMJDUFBUPNAP-MUWHJKNJSA-N. The full InChI is InChI=1S/C12H14Br2N2O4/c1-5-3-7(13)10(8(14)4-5)16-12(20)15-9(6(2)17)11(18)19/h3-4,6,9,17H,1-2H3,(H,18,19)(H2,15,16,20)/t6-,9+/m1/s1.
What are the key properties of (2S,3R)-2-[(2,6-dibromo-4-methylphenyl)carbamoylamino]-3-hydroxybutanoic acid?
(2S,3R)-2-[(2,6-dibromo-4-methylphenyl)carbamoylamino]-3-hydroxybutanoic acid has a molecular weight of 410.06 g/mol, XLogP of 2.48, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-[(2,6-dibromo-4-methylphenyl)carbamoylamino]-3-hydroxybutanoic acid is sourced from PubChem (CID 104965774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).