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

C12H13N3O3 — CID 60990103

IUPAC3-[(3-cyanophenyl)carbamoyl-methylamino]propanoic acid
SMILESCN(CCC(=O)O)C(=O)Nc1cccc(C#N)c1
InChIInChI=1S/C12H13N3O3/c1-15(6-5-11(16)17)12(18)14-10-4-2-3-9(7-10)8-13/h2-4,7H,5-6H2,1H3,(H,14,18)(H,16,17)
InChIKeyGPRZAQUBVSIDNC-UHFFFAOYSA-N
MW247.25 g/mol
LogP1.50
Rot. Bonds4

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

3-[(3-cyanophenyl)carbamoyl-methylamino]propanoic acid (PubChem CID 60990103) has the molecular formula C12H13N3O3 and a molecular weight of 247.25 g/mol. Its IUPAC name is 3-[(3-cyanophenyl)carbamoyl-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[(3-cyanophenyl)carbamoyl-methylamino]propanoic acid
PubChem CID60990103
Molecular FormulaC12H13N3O3
Molecular Weight247.25 g/mol
Exact Mass247.10
IUPAC Name3-[(3-cyanophenyl)carbamoyl-methylamino]propanoic acid
SMILESCN(CCC(=O)O)C(=O)Nc1cccc(C#N)c1
InChIInChI=1S/C12H13N3O3/c1-15(6-5-11(16)17)12(18)14-10-4-2-3-9(7-10)8-13/h2-4,7H,5-6H2,1H3,(H,14,18)(H,16,17)
InChIKeyGPRZAQUBVSIDNC-UHFFFAOYSA-N
XLogP1.50
TPSA93.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(3-cyanophenyl)carbamoyl-propan-2-ylamino]propanoic acid
CID 60829094
3-[methyl-[[3-(methylaminomethyl)phenyl]carbamoyl]amino]propanoic acid
CID 55134853
CID 89133136
CID 89133136
CID 89133180
CID 89133180
3-[(2-chloro-4-cyanophenyl)carbamoyl-methylamino]propanoic acid
CID 107809258
3-[(3-methoxycarbonylphenyl)carbamoyl-methylamino]propanoic acid
CID 122076118
3-[[(3-cyanophenyl)-methylcarbamoyl]-methylamino]propanoic acid
CID 62981867
3-[[3-(1,1-difluoroethyl)phenyl]carbamoyl-methylamino]propanoic acid
CID 122090864
3-[(4-cyano-2-methoxyphenyl)carbamoyl-methylamino]propanoic acid
CID 104849680
3-(3-cyanophenyl)-1-methyl-1-[3-(1-methylpyrazol-4-yl)propyl]urea
CID 72861936
3-[methyl-[(3-pyrrolidin-1-ylphenyl)carbamoyl]amino]propanoic acid
CID 122078062
methyl 3-[(3-cyanophenyl)carbamoyl-ethylamino]propanoate
CID 61010490

Frequently Asked Questions

What is the IUPAC name of 3-[(3-cyanophenyl)carbamoyl-methylamino]propanoic acid?
The IUPAC name of 3-[(3-cyanophenyl)carbamoyl-methylamino]propanoic acid (CID 60990103) is 3-[(3-cyanophenyl)carbamoyl-methylamino]propanoic acid.
What is the SMILES notation for 3-[(3-cyanophenyl)carbamoyl-methylamino]propanoic acid?
The canonical SMILES for 3-[(3-cyanophenyl)carbamoyl-methylamino]propanoic acid is CN(CCC(=O)O)C(=O)Nc1cccc(C#N)c1.
What is the InChIKey of 3-[(3-cyanophenyl)carbamoyl-methylamino]propanoic acid?
The InChIKey is GPRZAQUBVSIDNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3/c1-15(6-5-11(16)17)12(18)14-10-4-2-3-9(7-10)8-13/h2-4,7H,5-6H2,1H3,(H,14,18)(H,16,17).
What are the key properties of 3-[(3-cyanophenyl)carbamoyl-methylamino]propanoic acid?
3-[(3-cyanophenyl)carbamoyl-methylamino]propanoic acid has a molecular weight of 247.25 g/mol, XLogP of 1.50, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-cyanophenyl)carbamoyl-methylamino]propanoic acid is sourced from PubChem (CID 60990103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).