2-[(2-cyano-3-methylphenyl)carbamoyl-methylamino]acetic acid

C12H13N3O3 — CID 114002681

IUPAC2-[(2-cyano-3-methylphenyl)carbamoyl-methylamino]acetic acid
SMILESCc1cccc(NC(=O)N(C)CC(=O)O)c1C#N
InChIInChI=1S/C12H13N3O3/c1-8-4-3-5-10(9(8)6-13)14-12(18)15(2)7-11(16)17/h3-5H,7H2,1-2H3,(H,14,18)(H,16,17)
InChIKeyVEKJNBHFGVTVTK-UHFFFAOYSA-N
MW247.25 g/mol
LogP1.41
Rot. Bonds3

About 2-[(2-cyano-3-methylphenyl)carbamoyl-methylamino]acetic acid

2-[(2-cyano-3-methylphenyl)carbamoyl-methylamino]acetic acid (PubChem CID 114002681) has the molecular formula C12H13N3O3 and a molecular weight of 247.25 g/mol. Its IUPAC name is 2-[(2-cyano-3-methylphenyl)carbamoyl-methylamino]acetic acid.

Molecular Properties

Compound Name2-[(2-cyano-3-methylphenyl)carbamoyl-methylamino]acetic acid
PubChem CID114002681
Molecular FormulaC12H13N3O3
Molecular Weight247.25 g/mol
Exact Mass247.10
IUPAC Name2-[(2-cyano-3-methylphenyl)carbamoyl-methylamino]acetic acid
SMILESCc1cccc(NC(=O)N(C)CC(=O)O)c1C#N
InChIInChI=1S/C12H13N3O3/c1-8-4-3-5-10(9(8)6-13)14-12(18)15(2)7-11(16)17/h3-5H,7H2,1-2H3,(H,14,18)(H,16,17)
InChIKeyVEKJNBHFGVTVTK-UHFFFAOYSA-N
XLogP1.41
TPSA93.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-cyano-3-methylanilino)-2-oxoacetic acid
CID 12715815
2-[(2-cyano-3-methylphenyl)carbamoylamino]acetic acid
CID 107799973
2-[(3-bromo-2-methylphenyl)carbamoyl-methylamino]acetic acid
CID 107627390
N-(2-cyano-3-methylphenyl)-2-(methylamino)acetamide
CID 107804985
N-(2-cyano-3-methylphenyl)-5-hydroxypentanamide
CID 107801603
1-(2-cyano-3-methylphenyl)-3-ethylurea
CID 103710079
N-(2-cyano-3-methylphenyl)-2-(2-hydroxyphenyl)acetamide
CID 107799235
N-(2-cyano-3-methylphenyl)-2-(cyclopropylamino)acetamide
CID 107805022
2-[(2-amino-2-oxoethyl)-[(2-cyano-3-fluorophenyl)carbamoyl]amino]acetic acid
CID 107438042
2-[(2-cyano-3-fluorophenyl)carbamoyl-(cyclopropylmethyl)amino]acetic acid
CID 43656161
2-[(2-bromo-3-chlorophenyl)carbamoyl-methylamino]acetic acid
CID 103480815
2-[(3-chloro-2-fluorophenyl)carbamoyl-methylamino]acetic acid
CID 43135927

Frequently Asked Questions

What is the IUPAC name of 2-[(2-cyano-3-methylphenyl)carbamoyl-methylamino]acetic acid?
The IUPAC name of 2-[(2-cyano-3-methylphenyl)carbamoyl-methylamino]acetic acid (CID 114002681) is 2-[(2-cyano-3-methylphenyl)carbamoyl-methylamino]acetic acid.
What is the SMILES notation for 2-[(2-cyano-3-methylphenyl)carbamoyl-methylamino]acetic acid?
The canonical SMILES for 2-[(2-cyano-3-methylphenyl)carbamoyl-methylamino]acetic acid is Cc1cccc(NC(=O)N(C)CC(=O)O)c1C#N.
What is the InChIKey of 2-[(2-cyano-3-methylphenyl)carbamoyl-methylamino]acetic acid?
The InChIKey is VEKJNBHFGVTVTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3/c1-8-4-3-5-10(9(8)6-13)14-12(18)15(2)7-11(16)17/h3-5H,7H2,1-2H3,(H,14,18)(H,16,17).
What are the key properties of 2-[(2-cyano-3-methylphenyl)carbamoyl-methylamino]acetic acid?
2-[(2-cyano-3-methylphenyl)carbamoyl-methylamino]acetic acid has a molecular weight of 247.25 g/mol, XLogP of 1.41, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-cyano-3-methylphenyl)carbamoyl-methylamino]acetic acid is sourced from PubChem (CID 114002681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).