(2S,3R)-2-[(5-bromo-2-methylphenyl)carbamoylamino]-3-hydroxybutanoic acid

C12H15BrN2O4 — CID 104965913

IUPAC(2S,3R)-2-[(5-bromo-2-methylphenyl)carbamoylamino]-3-hydroxybutanoic acid
SMILESCc1ccc(Br)cc1NC(=O)N[C@H](C(=O)O)[C@@H](C)O
InChIInChI=1S/C12H15BrN2O4/c1-6-3-4-8(13)5-9(6)14-12(19)15-10(7(2)16)11(17)18/h3-5,7,10,16H,1-2H3,(H,17,18)(H2,14,15,19)/t7-,10+/m1/s1
InChIKeyFCKULEREKNGFTQ-XCBNKYQSSA-N
MW331.17 g/mol
LogP1.71
Rot. Bonds4

About (2S,3R)-2-[(5-bromo-2-methylphenyl)carbamoylamino]-3-hydroxybutanoic acid

(2S,3R)-2-[(5-bromo-2-methylphenyl)carbamoylamino]-3-hydroxybutanoic acid (PubChem CID 104965913) has the molecular formula C12H15BrN2O4 and a molecular weight of 331.17 g/mol. Its IUPAC name is (2S,3R)-2-[(5-bromo-2-methylphenyl)carbamoylamino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name(2S,3R)-2-[(5-bromo-2-methylphenyl)carbamoylamino]-3-hydroxybutanoic acid
PubChem CID104965913
Molecular FormulaC12H15BrN2O4
Molecular Weight331.17 g/mol
Exact Mass330.02
IUPAC Name(2S,3R)-2-[(5-bromo-2-methylphenyl)carbamoylamino]-3-hydroxybutanoic acid
SMILESCc1ccc(Br)cc1NC(=O)N[C@H](C(=O)O)[C@@H](C)O
InChIInChI=1S/C12H15BrN2O4/c1-6-3-4-8(13)5-9(6)14-12(19)15-10(7(2)16)11(17)18/h3-5,7,10,16H,1-2H3,(H,17,18)(H2,14,15,19)/t7-,10+/m1/s1
InChIKeyFCKULEREKNGFTQ-XCBNKYQSSA-N
XLogP1.71
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.17
LogP ≤ 51.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(5-bromo-2-methylphenyl)carbamoylamino]-3-hydroxybutanoic acid
CID 61206153
(2S,3R)-2-[(2,5-dibromophenyl)carbamoylamino]-3-hydroxybutanoic acid
CID 104966010
2-[(5-bromo-2-cyanophenyl)carbamoylamino]-3-hydroxybutanoic acid
CID 107799767
(2S,3R)-2-[(2-bromo-5-methylphenyl)carbamoylamino]-3-hydroxybutanoic acid
CID 104966496
(2S,3R)-2-[(4-bromo-2,6-dimethylphenyl)carbamoylamino]-3-hydroxybutanoic acid
CID 104965677
(2S)-2-[(5-bromo-2-methylphenyl)carbamoylamino]-4-hydroxybutanoic acid
CID 114005442
2-[(2,3-dimethylphenyl)carbamoylamino]-3-hydroxybutanoic acid
CID 61200115
(2R)-2-[(2,5-dimethylphenyl)carbamoylamino]-3-methylbutanoic acid
CID 79010334
(2S)-2-[(5-bromo-2-chlorophenyl)carbamoylamino]-3-methylbutanoic acid
CID 62908789
2-[(2-bromo-5-fluorophenyl)carbamoylamino]-3-hydroxybutanoic acid
CID 107629030
2-[(4-bromo-2-methylphenyl)carbamoylamino]-3-methylpentanoic acid
CID 61181562
1-(5-bromo-2-methylphenyl)-3-(1-hydroxy-4-methylpentan-2-yl)urea
CID 111113088

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[(5-bromo-2-methylphenyl)carbamoylamino]-3-hydroxybutanoic acid?
The IUPAC name of (2S,3R)-2-[(5-bromo-2-methylphenyl)carbamoylamino]-3-hydroxybutanoic acid (CID 104965913) is (2S,3R)-2-[(5-bromo-2-methylphenyl)carbamoylamino]-3-hydroxybutanoic acid.
What is the SMILES notation for (2S,3R)-2-[(5-bromo-2-methylphenyl)carbamoylamino]-3-hydroxybutanoic acid?
The canonical SMILES for (2S,3R)-2-[(5-bromo-2-methylphenyl)carbamoylamino]-3-hydroxybutanoic acid is Cc1ccc(Br)cc1NC(=O)N[C@H](C(=O)O)[C@@H](C)O.
What is the InChIKey of (2S,3R)-2-[(5-bromo-2-methylphenyl)carbamoylamino]-3-hydroxybutanoic acid?
The InChIKey is FCKULEREKNGFTQ-XCBNKYQSSA-N. The full InChI is InChI=1S/C12H15BrN2O4/c1-6-3-4-8(13)5-9(6)14-12(19)15-10(7(2)16)11(17)18/h3-5,7,10,16H,1-2H3,(H,17,18)(H2,14,15,19)/t7-,10+/m1/s1.
What are the key properties of (2S,3R)-2-[(5-bromo-2-methylphenyl)carbamoylamino]-3-hydroxybutanoic acid?
(2S,3R)-2-[(5-bromo-2-methylphenyl)carbamoylamino]-3-hydroxybutanoic acid has a molecular weight of 331.17 g/mol, XLogP of 1.71, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-[(5-bromo-2-methylphenyl)carbamoylamino]-3-hydroxybutanoic acid is sourced from PubChem (CID 104965913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).