(2S)-2-[(5-bromo-2-chlorophenyl)carbamoylamino]-3-methylbutanoic acid

C12H14BrClN2O3 — CID 62908789

IUPAC(2S)-2-[(5-bromo-2-chlorophenyl)carbamoylamino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)Nc1cc(Br)ccc1Cl)C(=O)O
InChIInChI=1S/C12H14BrClN2O3/c1-6(2)10(11(17)18)16-12(19)15-9-5-7(13)3-4-8(9)14/h3-6,10H,1-2H3,(H,17,18)(H2,15,16,19)/t10-/m0/s1
InChIKeyWROAOCMVUVFHPB-JTQLQIEISA-N
MW349.61 g/mol
LogP3.33
Rot. Bonds4

About (2S)-2-[(5-bromo-2-chlorophenyl)carbamoylamino]-3-methylbutanoic acid

(2S)-2-[(5-bromo-2-chlorophenyl)carbamoylamino]-3-methylbutanoic acid (PubChem CID 62908789) has the molecular formula C12H14BrClN2O3 and a molecular weight of 349.61 g/mol. Its IUPAC name is (2S)-2-[(5-bromo-2-chlorophenyl)carbamoylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(5-bromo-2-chlorophenyl)carbamoylamino]-3-methylbutanoic acid
PubChem CID62908789
Molecular FormulaC12H14BrClN2O3
Molecular Weight349.61 g/mol
Exact Mass347.99
IUPAC Name(2S)-2-[(5-bromo-2-chlorophenyl)carbamoylamino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)Nc1cc(Br)ccc1Cl)C(=O)O
InChIInChI=1S/C12H14BrClN2O3/c1-6(2)10(11(17)18)16-12(19)15-9-5-7(13)3-4-8(9)14/h3-6,10H,1-2H3,(H,17,18)(H2,15,16,19)/t10-/m0/s1
InChIKeyWROAOCMVUVFHPB-JTQLQIEISA-N
XLogP3.33
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.61
LogP ≤ 53.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-[(5-bromo-2-chlorophenyl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 103927987
3-[(5-bromo-2-chlorophenyl)carbamoylamino]butanoic acid
CID 62907932
2-[(5-bromo-2-chlorophenyl)carbamoylamino]-3-methoxypropanoic acid
CID 81081569
(2S,3R)-2-[(2,5-dibromophenyl)carbamoylamino]-3-hydroxybutanoic acid
CID 104966010
(2R)-2-[(2-bromo-5-chloro-4-methylphenyl)carbamoylamino]-3-methylbutanoic acid
CID 104724729
(2R)-2-[(4-bromo-2,3-dichlorophenyl)carbamoylamino]-3-methylbutanoic acid
CID 107791986
(2S)-2-[(5-bromo-2-chlorophenyl)carbamoylamino]hexanoic acid
CID 107146033
2-[(5-bromo-2-methylphenyl)carbamoylamino]-3-hydroxybutanoic acid
CID 61206153
(2S,3R)-2-[(5-bromo-2-methylphenyl)carbamoylamino]-3-hydroxybutanoic acid
CID 104965913
2-[(2,3-dichlorophenyl)carbamoylamino]-3-methylbutanoic acid
CID 3546923
(2S,3R)-2-[(2-chloro-5-iodophenyl)carbamoylamino]-3-hydroxybutanoic acid
CID 114260735
(2R)-2-[(4-chloro-2-fluorophenyl)carbamoylamino]-3-methylbutanoic acid
CID 79009986

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5-bromo-2-chlorophenyl)carbamoylamino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[(5-bromo-2-chlorophenyl)carbamoylamino]-3-methylbutanoic acid (CID 62908789) is (2S)-2-[(5-bromo-2-chlorophenyl)carbamoylamino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[(5-bromo-2-chlorophenyl)carbamoylamino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[(5-bromo-2-chlorophenyl)carbamoylamino]-3-methylbutanoic acid is CC(C)[C@H](NC(=O)Nc1cc(Br)ccc1Cl)C(=O)O.
What is the InChIKey of (2S)-2-[(5-bromo-2-chlorophenyl)carbamoylamino]-3-methylbutanoic acid?
The InChIKey is WROAOCMVUVFHPB-JTQLQIEISA-N. The full InChI is InChI=1S/C12H14BrClN2O3/c1-6(2)10(11(17)18)16-12(19)15-9-5-7(13)3-4-8(9)14/h3-6,10H,1-2H3,(H,17,18)(H2,15,16,19)/t10-/m0/s1.
What are the key properties of (2S)-2-[(5-bromo-2-chlorophenyl)carbamoylamino]-3-methylbutanoic acid?
(2S)-2-[(5-bromo-2-chlorophenyl)carbamoylamino]-3-methylbutanoic acid has a molecular weight of 349.61 g/mol, XLogP of 3.33, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(5-bromo-2-chlorophenyl)carbamoylamino]-3-methylbutanoic acid is sourced from PubChem (CID 62908789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).