3-[(2-cyano-3-fluorophenyl)carbamoyl-propan-2-ylamino]propanoic acid

C14H16FN3O3 — CID 61201782

IUPAC3-[(2-cyano-3-fluorophenyl)carbamoyl-propan-2-ylamino]propanoic acid
SMILESCC(C)N(CCC(=O)O)C(=O)Nc1cccc(F)c1C#N
InChIInChI=1S/C14H16FN3O3/c1-9(2)18(7-6-13(19)20)14(21)17-12-5-3-4-11(15)10(12)8-16/h3-5,9H,6-7H2,1-2H3,(H,17,21)(H,19,20)
InChIKeyXKNNYWKXTVIOEL-UHFFFAOYSA-N
MW293.30 g/mol
LogP2.41
Rot. Bonds5

About 3-[(2-cyano-3-fluorophenyl)carbamoyl-propan-2-ylamino]propanoic acid

3-[(2-cyano-3-fluorophenyl)carbamoyl-propan-2-ylamino]propanoic acid (PubChem CID 61201782) has the molecular formula C14H16FN3O3 and a molecular weight of 293.30 g/mol. Its IUPAC name is 3-[(2-cyano-3-fluorophenyl)carbamoyl-propan-2-ylamino]propanoic acid.

Molecular Properties

Compound Name3-[(2-cyano-3-fluorophenyl)carbamoyl-propan-2-ylamino]propanoic acid
PubChem CID61201782
Molecular FormulaC14H16FN3O3
Molecular Weight293.30 g/mol
Exact Mass293.12
IUPAC Name3-[(2-cyano-3-fluorophenyl)carbamoyl-propan-2-ylamino]propanoic acid
SMILESCC(C)N(CCC(=O)O)C(=O)Nc1cccc(F)c1C#N
InChIInChI=1S/C14H16FN3O3/c1-9(2)18(7-6-13(19)20)14(21)17-12-5-3-4-11(15)10(12)8-16/h3-5,9H,6-7H2,1-2H3,(H,17,21)(H,19,20)
InChIKeyXKNNYWKXTVIOEL-UHFFFAOYSA-N
XLogP2.41
TPSA93.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.30
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2-cyano-3-fluorophenyl)carbamoyl-methylamino]propanoic acid
CID 62639026
3-[(2-cyano-4-fluorophenyl)carbamoyl-propan-2-ylamino]propanoic acid
CID 82017138
2-chloro-N-(2-cyano-3-fluorophenyl)propanamide
CID 43580716
N-(2-cyano-3-fluorophenyl)-2-methylsulfonylpropanamide
CID 113234246
2-[(2-amino-2-oxoethyl)-[(2-cyano-3-fluorophenyl)carbamoyl]amino]acetic acid
CID 107438042
3-[(3-cyanophenyl)carbamoyl-propan-2-ylamino]propanoic acid
CID 60829094
2-[(2-cyano-3-fluorophenyl)carbamoyl-prop-2-ynylamino]acetic acid
CID 79283991
3-amino-N-(2-cyano-3-fluorophenyl)propanamide
CID 43580751
2-amino-N-(2-cyano-3-fluorophenyl)-4-methylpentanamide
CID 43580760
N-(2-cyano-3-fluorophenyl)propanamide
CID 43580352
2-[(2-cyano-3-fluorophenyl)carbamoyl-(cyclopropylmethyl)amino]acetic acid
CID 43656161
4-[(2,3-dimethylphenyl)carbamoyl-propan-2-ylamino]butanoic acid
CID 61200589

Frequently Asked Questions

What is the IUPAC name of 3-[(2-cyano-3-fluorophenyl)carbamoyl-propan-2-ylamino]propanoic acid?
The IUPAC name of 3-[(2-cyano-3-fluorophenyl)carbamoyl-propan-2-ylamino]propanoic acid (CID 61201782) is 3-[(2-cyano-3-fluorophenyl)carbamoyl-propan-2-ylamino]propanoic acid.
What is the SMILES notation for 3-[(2-cyano-3-fluorophenyl)carbamoyl-propan-2-ylamino]propanoic acid?
The canonical SMILES for 3-[(2-cyano-3-fluorophenyl)carbamoyl-propan-2-ylamino]propanoic acid is CC(C)N(CCC(=O)O)C(=O)Nc1cccc(F)c1C#N.
What is the InChIKey of 3-[(2-cyano-3-fluorophenyl)carbamoyl-propan-2-ylamino]propanoic acid?
The InChIKey is XKNNYWKXTVIOEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FN3O3/c1-9(2)18(7-6-13(19)20)14(21)17-12-5-3-4-11(15)10(12)8-16/h3-5,9H,6-7H2,1-2H3,(H,17,21)(H,19,20).
What are the key properties of 3-[(2-cyano-3-fluorophenyl)carbamoyl-propan-2-ylamino]propanoic acid?
3-[(2-cyano-3-fluorophenyl)carbamoyl-propan-2-ylamino]propanoic acid has a molecular weight of 293.30 g/mol, XLogP of 2.41, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-cyano-3-fluorophenyl)carbamoyl-propan-2-ylamino]propanoic acid is sourced from PubChem (CID 61201782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).