(2S,3R)-2-[(4-bromo-2,6-dimethylphenyl)carbamoylamino]-3-hydroxybutanoic acid

C13H17BrN2O4 — CID 104965677

IUPAC(2S,3R)-2-[(4-bromo-2,6-dimethylphenyl)carbamoylamino]-3-hydroxybutanoic acid
SMILESCc1cc(Br)cc(C)c1NC(=O)N[C@H](C(=O)O)[C@@H](C)O
InChIInChI=1S/C13H17BrN2O4/c1-6-4-9(14)5-7(2)10(6)15-13(20)16-11(8(3)17)12(18)19/h4-5,8,11,17H,1-3H3,(H,18,19)(H2,15,16,20)/t8-,11+/m1/s1
InChIKeyLPWGLORVRHMOTB-KCJUWKMLSA-N
MW345.19 g/mol
LogP2.02
Rot. Bonds4

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

(2S,3R)-2-[(4-bromo-2,6-dimethylphenyl)carbamoylamino]-3-hydroxybutanoic acid (PubChem CID 104965677) has the molecular formula C13H17BrN2O4 and a molecular weight of 345.19 g/mol. Its IUPAC name is (2S,3R)-2-[(4-bromo-2,6-dimethylphenyl)carbamoylamino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name(2S,3R)-2-[(4-bromo-2,6-dimethylphenyl)carbamoylamino]-3-hydroxybutanoic acid
PubChem CID104965677
Molecular FormulaC13H17BrN2O4
Molecular Weight345.19 g/mol
Exact Mass344.04
IUPAC Name(2S,3R)-2-[(4-bromo-2,6-dimethylphenyl)carbamoylamino]-3-hydroxybutanoic acid
SMILESCc1cc(Br)cc(C)c1NC(=O)N[C@H](C(=O)O)[C@@H](C)O
InChIInChI=1S/C13H17BrN2O4/c1-6-4-9(14)5-7(2)10(6)15-13(20)16-11(8(3)17)12(18)19/h4-5,8,11,17H,1-3H3,(H,18,19)(H2,15,16,20)/t8-,11+/m1/s1
InChIKeyLPWGLORVRHMOTB-KCJUWKMLSA-N
XLogP2.02
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.19
LogP ≤ 52.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,3R)-2-[(2,6-dibromo-4-methylphenyl)carbamoylamino]-3-hydroxybutanoic acid
CID 104965774
(2S,3R)-2-[(5-bromo-2-methylphenyl)carbamoylamino]-3-hydroxybutanoic acid
CID 104965913
2-[(5-bromo-2-methylphenyl)carbamoylamino]-3-hydroxybutanoic acid
CID 61206153
2-[(2-bromo-6-chloro-4-fluorophenyl)carbamoylamino]-3-hydroxybutanoic acid
CID 107614486
2-[(4-bromo-2,6-dimethylphenyl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 61193488
(2S,3R)-2-[(2,5-dibromophenyl)carbamoylamino]-3-hydroxybutanoic acid
CID 104966010
(2S,3R)-2-[(2-bromo-5-methylphenyl)carbamoylamino]-3-hydroxybutanoic acid
CID 104966496
(2R)-4-amino-2-[(4-bromo-2,6-dimethylphenyl)carbamoylamino]-4-oxobutanoic acid
CID 107825458
(2S,3R)-2-[(2,6-dichloro-3-methylphenyl)carbamoylamino]-3-hydroxybutanoic acid
CID 104965717
2-[(2,6-difluorophenyl)carbamoylamino]-3-hydroxybutanoic acid
CID 61195936
2-[(2,3-dimethylphenyl)carbamoylamino]-3-hydroxybutanoic acid
CID 61200115
(2R)-2-[(3-bromo-5-methylphenyl)carbamoylamino]-3-methylbutanoic acid
CID 107576590

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[(4-bromo-2,6-dimethylphenyl)carbamoylamino]-3-hydroxybutanoic acid?
The IUPAC name of (2S,3R)-2-[(4-bromo-2,6-dimethylphenyl)carbamoylamino]-3-hydroxybutanoic acid (CID 104965677) is (2S,3R)-2-[(4-bromo-2,6-dimethylphenyl)carbamoylamino]-3-hydroxybutanoic acid.
What is the SMILES notation for (2S,3R)-2-[(4-bromo-2,6-dimethylphenyl)carbamoylamino]-3-hydroxybutanoic acid?
The canonical SMILES for (2S,3R)-2-[(4-bromo-2,6-dimethylphenyl)carbamoylamino]-3-hydroxybutanoic acid is Cc1cc(Br)cc(C)c1NC(=O)N[C@H](C(=O)O)[C@@H](C)O.
What is the InChIKey of (2S,3R)-2-[(4-bromo-2,6-dimethylphenyl)carbamoylamino]-3-hydroxybutanoic acid?
The InChIKey is LPWGLORVRHMOTB-KCJUWKMLSA-N. The full InChI is InChI=1S/C13H17BrN2O4/c1-6-4-9(14)5-7(2)10(6)15-13(20)16-11(8(3)17)12(18)19/h4-5,8,11,17H,1-3H3,(H,18,19)(H2,15,16,20)/t8-,11+/m1/s1.
What are the key properties of (2S,3R)-2-[(4-bromo-2,6-dimethylphenyl)carbamoylamino]-3-hydroxybutanoic acid?
(2S,3R)-2-[(4-bromo-2,6-dimethylphenyl)carbamoylamino]-3-hydroxybutanoic acid has a molecular weight of 345.19 g/mol, XLogP of 2.02, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-[(4-bromo-2,6-dimethylphenyl)carbamoylamino]-3-hydroxybutanoic acid is sourced from PubChem (CID 104965677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).