2-[(5-bromo-2-cyanophenyl)carbamoylamino]-3-hydroxybutanoic acid

C12H12BrN3O4 — CID 107799767

IUPAC2-[(5-bromo-2-cyanophenyl)carbamoylamino]-3-hydroxybutanoic acid
SMILESCC(O)C(NC(=O)Nc1cc(Br)ccc1C#N)C(=O)O
InChIInChI=1S/C12H12BrN3O4/c1-6(17)10(11(18)19)16-12(20)15-9-4-8(13)3-2-7(9)5-14/h2-4,6,10,17H,1H3,(H,18,19)(H2,15,16,20)
InChIKeyWQDDQHVSSBWQQJ-UHFFFAOYSA-N
MW342.15 g/mol
LogP1.28
Rot. Bonds4

About 2-[(5-bromo-2-cyanophenyl)carbamoylamino]-3-hydroxybutanoic acid

2-[(5-bromo-2-cyanophenyl)carbamoylamino]-3-hydroxybutanoic acid (PubChem CID 107799767) has the molecular formula C12H12BrN3O4 and a molecular weight of 342.15 g/mol. Its IUPAC name is 2-[(5-bromo-2-cyanophenyl)carbamoylamino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name2-[(5-bromo-2-cyanophenyl)carbamoylamino]-3-hydroxybutanoic acid
PubChem CID107799767
Molecular FormulaC12H12BrN3O4
Molecular Weight342.15 g/mol
Exact Mass341.00
IUPAC Name2-[(5-bromo-2-cyanophenyl)carbamoylamino]-3-hydroxybutanoic acid
SMILESCC(O)C(NC(=O)Nc1cc(Br)ccc1C#N)C(=O)O
InChIInChI=1S/C12H12BrN3O4/c1-6(17)10(11(18)19)16-12(20)15-9-4-8(13)3-2-7(9)5-14/h2-4,6,10,17H,1H3,(H,18,19)(H2,15,16,20)
InChIKeyWQDDQHVSSBWQQJ-UHFFFAOYSA-N
XLogP1.28
TPSA122.45 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.15
LogP ≤ 51.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(5-chloro-2-cyanophenyl)carbamoylamino]-3-hydroxybutanoic acid
CID 64917691
(2S,3R)-2-[(2,5-dibromophenyl)carbamoylamino]-3-hydroxybutanoic acid
CID 104966010
(2S,3R)-2-[(5-bromo-2-methylphenyl)carbamoylamino]-3-hydroxybutanoic acid
CID 104965913
2-[(5-bromo-2-methylphenyl)carbamoylamino]-3-hydroxybutanoic acid
CID 61206153
(2R)-2-[(5-bromo-2-cyanophenyl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 107799852
(2R)-2-[(5-bromo-2-cyanophenyl)carbamoylamino]pentanoic acid
CID 107799853
2-[(2-cyano-4-fluorophenyl)carbamoylamino]-3-hydroxybutanoic acid
CID 82016047
(2S,3R)-2-[(2-cyano-4-fluorophenyl)carbamoylamino]-3-hydroxybutanoic acid
CID 104966489
(2S)-2-[(5-chloro-2-cyanophenyl)carbamoylamino]-3-methylbutanoic acid
CID 64918726
(2R)-4-amino-2-[(5-bromo-2-cyanophenyl)carbamoylamino]-4-oxobutanoic acid
CID 107829654
N-(5-bromo-2-cyanophenyl)propanamide
CID 104880130
(2S)-2-amino-N-(5-bromo-2-cyanophenyl)-3-methylbutanamide
CID 114002534

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-2-cyanophenyl)carbamoylamino]-3-hydroxybutanoic acid?
The IUPAC name of 2-[(5-bromo-2-cyanophenyl)carbamoylamino]-3-hydroxybutanoic acid (CID 107799767) is 2-[(5-bromo-2-cyanophenyl)carbamoylamino]-3-hydroxybutanoic acid.
What is the SMILES notation for 2-[(5-bromo-2-cyanophenyl)carbamoylamino]-3-hydroxybutanoic acid?
The canonical SMILES for 2-[(5-bromo-2-cyanophenyl)carbamoylamino]-3-hydroxybutanoic acid is CC(O)C(NC(=O)Nc1cc(Br)ccc1C#N)C(=O)O.
What is the InChIKey of 2-[(5-bromo-2-cyanophenyl)carbamoylamino]-3-hydroxybutanoic acid?
The InChIKey is WQDDQHVSSBWQQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN3O4/c1-6(17)10(11(18)19)16-12(20)15-9-4-8(13)3-2-7(9)5-14/h2-4,6,10,17H,1H3,(H,18,19)(H2,15,16,20).
What are the key properties of 2-[(5-bromo-2-cyanophenyl)carbamoylamino]-3-hydroxybutanoic acid?
2-[(5-bromo-2-cyanophenyl)carbamoylamino]-3-hydroxybutanoic acid has a molecular weight of 342.15 g/mol, XLogP of 1.28, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-2-cyanophenyl)carbamoylamino]-3-hydroxybutanoic acid is sourced from PubChem (CID 107799767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).