3-[[(3-cyanophenyl)-methylcarbamoyl]-methylamino]propanoic acid

C13H15N3O3 — CID 62981867

IUPAC3-[[(3-cyanophenyl)-methylcarbamoyl]-methylamino]propanoic acid
SMILESCN(CCC(=O)O)C(=O)N(C)c1cccc(C#N)c1
InChIInChI=1S/C13H15N3O3/c1-15(7-6-12(17)18)13(19)16(2)11-5-3-4-10(8-11)9-14/h3-5,8H,6-7H2,1-2H3,(H,17,18)
InChIKeyZZRVKZFOKFBRBB-UHFFFAOYSA-N
MW261.28 g/mol
LogP1.52
Rot. Bonds4

About 3-[[(3-cyanophenyl)-methylcarbamoyl]-methylamino]propanoic acid

3-[[(3-cyanophenyl)-methylcarbamoyl]-methylamino]propanoic acid (PubChem CID 62981867) has the molecular formula C13H15N3O3 and a molecular weight of 261.28 g/mol. Its IUPAC name is 3-[[(3-cyanophenyl)-methylcarbamoyl]-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[[(3-cyanophenyl)-methylcarbamoyl]-methylamino]propanoic acid
PubChem CID62981867
Molecular FormulaC13H15N3O3
Molecular Weight261.28 g/mol
Exact Mass261.11
IUPAC Name3-[[(3-cyanophenyl)-methylcarbamoyl]-methylamino]propanoic acid
SMILESCN(CCC(=O)O)C(=O)N(C)c1cccc(C#N)c1
InChIInChI=1S/C13H15N3O3/c1-15(7-6-12(17)18)13(19)16(2)11-5-3-4-10(8-11)9-14/h3-5,8H,6-7H2,1-2H3,(H,17,18)
InChIKeyZZRVKZFOKFBRBB-UHFFFAOYSA-N
XLogP1.52
TPSA84.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[carboxymethyl-[(3-cyanophenyl)-methylcarbamoyl]amino]acetic acid
CID 63645997
3-[(3-cyanophenyl)carbamoyl-methylamino]propanoic acid
CID 60990103
N-(3-cyanophenyl)-N-methyl-3-phenylpropanamide
CID 47407952
1-(3-cyanophenyl)-3-(3-isocyanophenyl)-1,3-dimethylurea
CID 58283045
N-(3-cyanophenyl)-N-methyl-4-(methylamino)butanamide
CID 62982673
3-[3-cyano-N-(2-pyrrolidin-1-ylethyl)anilino]propanoic acid
CID 82319736
N-(3-cyanophenyl)-N,4-dimethylpentanamide
CID 60588260
3-[3-cyano-N-[(2-methylphenyl)methyl]anilino]propanoic acid
CID 82317487
5-bromo-N-(3-cyanophenyl)-N-methylpentanamide
CID 107910030
3-[[(3-cyanophenyl)-methylcarbamoyl]amino]-2,2-dimethylpropanoic acid
CID 115428778
2-[2-[[(3-cyanophenyl)-methylcarbamoyl]amino]ethoxy]acetic acid
CID 79463565
N-(3-cyanophenyl)-2,2,2-trifluoro-N-methylacetamide
CID 55209867

Frequently Asked Questions

What is the IUPAC name of 3-[[(3-cyanophenyl)-methylcarbamoyl]-methylamino]propanoic acid?
The IUPAC name of 3-[[(3-cyanophenyl)-methylcarbamoyl]-methylamino]propanoic acid (CID 62981867) is 3-[[(3-cyanophenyl)-methylcarbamoyl]-methylamino]propanoic acid.
What is the SMILES notation for 3-[[(3-cyanophenyl)-methylcarbamoyl]-methylamino]propanoic acid?
The canonical SMILES for 3-[[(3-cyanophenyl)-methylcarbamoyl]-methylamino]propanoic acid is CN(CCC(=O)O)C(=O)N(C)c1cccc(C#N)c1.
What is the InChIKey of 3-[[(3-cyanophenyl)-methylcarbamoyl]-methylamino]propanoic acid?
The InChIKey is ZZRVKZFOKFBRBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3/c1-15(7-6-12(17)18)13(19)16(2)11-5-3-4-10(8-11)9-14/h3-5,8H,6-7H2,1-2H3,(H,17,18).
What are the key properties of 3-[[(3-cyanophenyl)-methylcarbamoyl]-methylamino]propanoic acid?
3-[[(3-cyanophenyl)-methylcarbamoyl]-methylamino]propanoic acid has a molecular weight of 261.28 g/mol, XLogP of 1.52, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3-cyanophenyl)-methylcarbamoyl]-methylamino]propanoic acid is sourced from PubChem (CID 62981867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).