2-[(2-chloro-4-cyanophenyl)carbamoyl-(2-methylpropyl)amino]acetic acid

C14H16ClN3O3 — CID 107809291

IUPAC2-[(2-chloro-4-cyanophenyl)carbamoyl-(2-methylpropyl)amino]acetic acid
SMILESCC(C)CN(CC(=O)O)C(=O)Nc1ccc(C#N)cc1Cl
InChIInChI=1S/C14H16ClN3O3/c1-9(2)7-18(8-13(19)20)14(21)17-12-4-3-10(6-16)5-11(12)15/h3-5,9H,7-8H2,1-2H3,(H,17,21)(H,19,20)
InChIKeyDUAROKJTRBYXJU-UHFFFAOYSA-N
MW309.75 g/mol
LogP2.79
Rot. Bonds5

About 2-[(2-chloro-4-cyanophenyl)carbamoyl-(2-methylpropyl)amino]acetic acid

2-[(2-chloro-4-cyanophenyl)carbamoyl-(2-methylpropyl)amino]acetic acid (PubChem CID 107809291) has the molecular formula C14H16ClN3O3 and a molecular weight of 309.75 g/mol. Its IUPAC name is 2-[(2-chloro-4-cyanophenyl)carbamoyl-(2-methylpropyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(2-chloro-4-cyanophenyl)carbamoyl-(2-methylpropyl)amino]acetic acid
PubChem CID107809291
Molecular FormulaC14H16ClN3O3
Molecular Weight309.75 g/mol
Exact Mass309.09
IUPAC Name2-[(2-chloro-4-cyanophenyl)carbamoyl-(2-methylpropyl)amino]acetic acid
SMILESCC(C)CN(CC(=O)O)C(=O)Nc1ccc(C#N)cc1Cl
InChIInChI=1S/C14H16ClN3O3/c1-9(2)7-18(8-13(19)20)14(21)17-12-4-3-10(6-16)5-11(12)15/h3-5,9H,7-8H2,1-2H3,(H,17,21)(H,19,20)
InChIKeyDUAROKJTRBYXJU-UHFFFAOYSA-N
XLogP2.79
TPSA93.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.75
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[(2-chloro-4-cyanophenyl)carbamoyl-(2-methylpropyl)amino]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(2-amino-2-oxoethyl)-[(2-chloro-4-cyanophenyl)carbamoyl]amino]acetic acid
CID 107809366
2-[(2-chloro-4-fluorophenyl)carbamoyl-(2-methylpropyl)amino]acetic acid
CID 63065952
2-[(2-chloro-4-iodophenyl)carbamoyl-(2-methylpropyl)amino]acetic acid
CID 107605798
3-[(2-chloro-4-cyanophenyl)carbamoyl-methylamino]propanoic acid
CID 107809258
(2R)-2-[(2-chloro-4-cyanophenyl)carbamoylamino]propanoic acid
CID 107809286
1-(2-chloro-4-cyanophenyl)-3-(2-methylpropyl)thiourea
CID 107807688
(2S)-2-amino-N-(2-chloro-4-cyanophenyl)-3-methylpentanamide
CID 107808073
2-[(3-ethynylphenyl)carbamoyl-(2-methylpropyl)amino]acetic acid
CID 63064191
3-chloro-4-(5-methylhexan-2-ylamino)benzonitrile
CID 63926297
4-(2-chloro-4-cyanoanilino)-2-methylbutanoic acid
CID 80539631
2-[(2-methoxy-5-methylphenyl)carbamoyl-(2-methylpropyl)amino]acetic acid
CID 63065425
2-[(2,6-dimethylphenyl)carbamoyl-(2-methylpropyl)amino]acetic acid
CID 63066316

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-4-cyanophenyl)carbamoyl-(2-methylpropyl)amino]acetic acid?
The IUPAC name of 2-[(2-chloro-4-cyanophenyl)carbamoyl-(2-methylpropyl)amino]acetic acid (CID 107809291) is 2-[(2-chloro-4-cyanophenyl)carbamoyl-(2-methylpropyl)amino]acetic acid.
What is the SMILES notation for 2-[(2-chloro-4-cyanophenyl)carbamoyl-(2-methylpropyl)amino]acetic acid?
The canonical SMILES for 2-[(2-chloro-4-cyanophenyl)carbamoyl-(2-methylpropyl)amino]acetic acid is CC(C)CN(CC(=O)O)C(=O)Nc1ccc(C#N)cc1Cl.
What is the InChIKey of 2-[(2-chloro-4-cyanophenyl)carbamoyl-(2-methylpropyl)amino]acetic acid?
The InChIKey is DUAROKJTRBYXJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3O3/c1-9(2)7-18(8-13(19)20)14(21)17-12-4-3-10(6-16)5-11(12)15/h3-5,9H,7-8H2,1-2H3,(H,17,21)(H,19,20).
What are the key properties of 2-[(2-chloro-4-cyanophenyl)carbamoyl-(2-methylpropyl)amino]acetic acid?
2-[(2-chloro-4-cyanophenyl)carbamoyl-(2-methylpropyl)amino]acetic acid has a molecular weight of 309.75 g/mol, XLogP of 2.79, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-4-cyanophenyl)carbamoyl-(2-methylpropyl)amino]acetic acid is sourced from PubChem (CID 107809291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).