2-[(2-bromo-4-cyanophenyl)carbamoylamino]-3-methylbutanoic acid

C13H14BrN3O3 — CID 107792135

IUPAC2-[(2-bromo-4-cyanophenyl)carbamoylamino]-3-methylbutanoic acid
SMILESCC(C)C(NC(=O)Nc1ccc(C#N)cc1Br)C(=O)O
InChIInChI=1S/C13H14BrN3O3/c1-7(2)11(12(18)19)17-13(20)16-10-4-3-8(6-15)5-9(10)14/h3-5,7,11H,1-2H3,(H,18,19)(H2,16,17,20)
InChIKeySLSBTRAVQFRLCP-UHFFFAOYSA-N
MW340.18 g/mol
LogP2.55
Rot. Bonds4

About 2-[(2-bromo-4-cyanophenyl)carbamoylamino]-3-methylbutanoic acid

2-[(2-bromo-4-cyanophenyl)carbamoylamino]-3-methylbutanoic acid (PubChem CID 107792135) has the molecular formula C13H14BrN3O3 and a molecular weight of 340.18 g/mol. Its IUPAC name is 2-[(2-bromo-4-cyanophenyl)carbamoylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[(2-bromo-4-cyanophenyl)carbamoylamino]-3-methylbutanoic acid
PubChem CID107792135
Molecular FormulaC13H14BrN3O3
Molecular Weight340.18 g/mol
Exact Mass339.02
IUPAC Name2-[(2-bromo-4-cyanophenyl)carbamoylamino]-3-methylbutanoic acid
SMILESCC(C)C(NC(=O)Nc1ccc(C#N)cc1Br)C(=O)O
InChIInChI=1S/C13H14BrN3O3/c1-7(2)11(12(18)19)17-13(20)16-10-4-3-8(6-15)5-9(10)14/h3-5,7,11H,1-2H3,(H,18,19)(H2,16,17,20)
InChIKeySLSBTRAVQFRLCP-UHFFFAOYSA-N
XLogP2.55
TPSA102.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.18
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-bromo-4-cyanoanilino)-3-methylbutanoic acid
CID 82796923
2-(2-bromo-4-cyanoanilino)-3-methylbutanamide
CID 106345596
3-[(2-bromo-4-cyanophenyl)carbamoylamino]-2-hydroxypropanoic acid
CID 107792120
(2S,3S)-2-(2-bromo-4-cyanoanilino)-3-methylpentanoic acid
CID 122050341
(2R)-2-[(4-bromo-2,3-dichlorophenyl)carbamoylamino]-3-methylbutanoic acid
CID 107791986
2-[(2-bromo-5-fluorophenyl)carbamoylamino]-3-methylbutanoic acid
CID 107629066
(2S)-2-[(5-chloro-2-cyanophenyl)carbamoylamino]-3-methylbutanoic acid
CID 64918726
N-(2-bromo-4-cyanophenyl)-3-(propan-2-ylamino)propanamide
CID 60852002
(2R)-2-[(2-bromo-5-chloro-4-methylphenyl)carbamoylamino]-3-methylbutanoic acid
CID 104724729
2-[(2-bromo-4-cyanophenyl)sulfamoyl]propanoic acid
CID 54947598
(2R)-2-[(2-chloro-4-cyanophenyl)carbamoylamino]propanoic acid
CID 107809286
2-[(5-bromo-2-cyanophenyl)carbamoylamino]-3-hydroxybutanoic acid
CID 107799767

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromo-4-cyanophenyl)carbamoylamino]-3-methylbutanoic acid?
The IUPAC name of 2-[(2-bromo-4-cyanophenyl)carbamoylamino]-3-methylbutanoic acid (CID 107792135) is 2-[(2-bromo-4-cyanophenyl)carbamoylamino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[(2-bromo-4-cyanophenyl)carbamoylamino]-3-methylbutanoic acid?
The canonical SMILES for 2-[(2-bromo-4-cyanophenyl)carbamoylamino]-3-methylbutanoic acid is CC(C)C(NC(=O)Nc1ccc(C#N)cc1Br)C(=O)O.
What is the InChIKey of 2-[(2-bromo-4-cyanophenyl)carbamoylamino]-3-methylbutanoic acid?
The InChIKey is SLSBTRAVQFRLCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3O3/c1-7(2)11(12(18)19)17-13(20)16-10-4-3-8(6-15)5-9(10)14/h3-5,7,11H,1-2H3,(H,18,19)(H2,16,17,20).
What are the key properties of 2-[(2-bromo-4-cyanophenyl)carbamoylamino]-3-methylbutanoic acid?
2-[(2-bromo-4-cyanophenyl)carbamoylamino]-3-methylbutanoic acid has a molecular weight of 340.18 g/mol, XLogP of 2.55, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromo-4-cyanophenyl)carbamoylamino]-3-methylbutanoic acid is sourced from PubChem (CID 107792135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).