3-[(2-cyanophenyl)carbamoyl-ethylamino]-2-methylpropanoic acid

C14H17N3O3 — CID 62851934

IUPAC3-[(2-cyanophenyl)carbamoyl-ethylamino]-2-methylpropanoic acid
SMILESCCN(CC(C)C(=O)O)C(=O)Nc1ccccc1C#N
InChIInChI=1S/C14H17N3O3/c1-3-17(9-10(2)13(18)19)14(20)16-12-7-5-4-6-11(12)8-15/h4-7,10H,3,9H2,1-2H3,(H,16,20)(H,18,19)
InChIKeyBJOVGJQBPSAWRB-UHFFFAOYSA-N
MW275.31 g/mol
LogP2.13
Rot. Bonds5

About 3-[(2-cyanophenyl)carbamoyl-ethylamino]-2-methylpropanoic acid

3-[(2-cyanophenyl)carbamoyl-ethylamino]-2-methylpropanoic acid (PubChem CID 62851934) has the molecular formula C14H17N3O3 and a molecular weight of 275.31 g/mol. Its IUPAC name is 3-[(2-cyanophenyl)carbamoyl-ethylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[(2-cyanophenyl)carbamoyl-ethylamino]-2-methylpropanoic acid
PubChem CID62851934
Molecular FormulaC14H17N3O3
Molecular Weight275.31 g/mol
Exact Mass275.13
IUPAC Name3-[(2-cyanophenyl)carbamoyl-ethylamino]-2-methylpropanoic acid
SMILESCCN(CC(C)C(=O)O)C(=O)Nc1ccccc1C#N
InChIInChI=1S/C14H17N3O3/c1-3-17(9-10(2)13(18)19)14(20)16-12-7-5-4-6-11(12)8-15/h4-7,10H,3,9H2,1-2H3,(H,16,20)(H,18,19)
InChIKeyBJOVGJQBPSAWRB-UHFFFAOYSA-N
XLogP2.13
TPSA93.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[ethyl-[[2-(methylaminomethyl)phenyl]carbamoyl]amino]-2-methylpropanoic acid
CID 62852293
3-[[2-(2-cyanophenoxy)acetyl]-ethylamino]-2-methylpropanoic acid
CID 62827727
[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] N,N-diethylcarbamodithioate
CID 8818665
1-benzyl-3-(2-cyanophenyl)-1-propan-2-ylurea
CID 108990757
3-[(2,4-dibromophenyl)carbamoyl-ethylamino]-2-methylpropanoic acid
CID 62851774
3-[benzoyl(ethyl)amino]-2-methylpropanoic acid
CID 62827364
3-[ethyl-[(4-fluorophenyl)carbamoyl]amino]-2-methylpropanoic acid
CID 62828090
N-(2-cyanophenyl)-2-[ethyl(propan-2-yl)amino]acetamide
CID 43265776
3-[(2-chloro-4-methylphenyl)carbamoyl-ethylamino]-2-methylpropanoic acid
CID 62852285
3-[(3-carbamoylphenyl)carbamoyl-ethylamino]-2-methylpropanoic acid
CID 107809460
3-(2-cyanophenyl)-1,1-diphenylurea
CID 3830875
3-[[2-(2-cyanoanilino)-2-oxoethyl]-ethylamino]butanoic acid
CID 62826763

Frequently Asked Questions

What is the IUPAC name of 3-[(2-cyanophenyl)carbamoyl-ethylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[(2-cyanophenyl)carbamoyl-ethylamino]-2-methylpropanoic acid (CID 62851934) is 3-[(2-cyanophenyl)carbamoyl-ethylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[(2-cyanophenyl)carbamoyl-ethylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[(2-cyanophenyl)carbamoyl-ethylamino]-2-methylpropanoic acid is CCN(CC(C)C(=O)O)C(=O)Nc1ccccc1C#N.
What is the InChIKey of 3-[(2-cyanophenyl)carbamoyl-ethylamino]-2-methylpropanoic acid?
The InChIKey is BJOVGJQBPSAWRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3/c1-3-17(9-10(2)13(18)19)14(20)16-12-7-5-4-6-11(12)8-15/h4-7,10H,3,9H2,1-2H3,(H,16,20)(H,18,19).
What are the key properties of 3-[(2-cyanophenyl)carbamoyl-ethylamino]-2-methylpropanoic acid?
3-[(2-cyanophenyl)carbamoyl-ethylamino]-2-methylpropanoic acid has a molecular weight of 275.31 g/mol, XLogP of 2.13, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-cyanophenyl)carbamoyl-ethylamino]-2-methylpropanoic acid is sourced from PubChem (CID 62851934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).