3-[(2-cyano-4-fluorophenyl)carbamoyl-propan-2-ylamino]propanoic acid

C14H16FN3O3 — CID 82017138

IUPAC3-[(2-cyano-4-fluorophenyl)carbamoyl-propan-2-ylamino]propanoic acid
SMILESCC(C)N(CCC(=O)O)C(=O)Nc1ccc(F)cc1C#N
InChIInChI=1S/C14H16FN3O3/c1-9(2)18(6-5-13(19)20)14(21)17-12-4-3-11(15)7-10(12)8-16/h3-4,7,9H,5-6H2,1-2H3,(H,17,21)(H,19,20)
InChIKeyLFZODCBRYOOAGO-UHFFFAOYSA-N
MW293.30 g/mol
LogP2.41
Rot. Bonds5

About 3-[(2-cyano-4-fluorophenyl)carbamoyl-propan-2-ylamino]propanoic acid

3-[(2-cyano-4-fluorophenyl)carbamoyl-propan-2-ylamino]propanoic acid (PubChem CID 82017138) has the molecular formula C14H16FN3O3 and a molecular weight of 293.30 g/mol. Its IUPAC name is 3-[(2-cyano-4-fluorophenyl)carbamoyl-propan-2-ylamino]propanoic acid.

Molecular Properties

Compound Name3-[(2-cyano-4-fluorophenyl)carbamoyl-propan-2-ylamino]propanoic acid
PubChem CID82017138
Molecular FormulaC14H16FN3O3
Molecular Weight293.30 g/mol
Exact Mass293.12
IUPAC Name3-[(2-cyano-4-fluorophenyl)carbamoyl-propan-2-ylamino]propanoic acid
SMILESCC(C)N(CCC(=O)O)C(=O)Nc1ccc(F)cc1C#N
InChIInChI=1S/C14H16FN3O3/c1-9(2)18(6-5-13(19)20)14(21)17-12-4-3-11(15)7-10(12)8-16/h3-4,7,9H,5-6H2,1-2H3,(H,17,21)(H,19,20)
InChIKeyLFZODCBRYOOAGO-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

3-[(2-bromo-4-fluorophenyl)carbamoyl-propan-2-ylamino]propanoic acid
CID 61196495
4-[(2-cyano-4-fluorophenyl)carbamoyl-methylamino]butanoic acid
CID 82016572
4-[(4-fluoro-2-methylphenyl)carbamoyl-propan-2-ylamino]butanoic acid
CID 61191254
3-[(2-cyano-3-fluorophenyl)carbamoyl-propan-2-ylamino]propanoic acid
CID 61201782
1-benzyl-3-(2-cyano-4-fluorophenyl)-1-methylurea
CID 78839682
4-[(2-cyano-4-fluorophenyl)carbamoylamino]-3-methylbutanoic acid
CID 82016044
2-[(2-cyano-4-fluorophenyl)carbamoyl-ethylamino]-2-methylpropanoic acid
CID 82683480
2-cyano-N-(2-cyano-4-fluorophenyl)butanamide
CID 82015517
N-(2-cyano-4-fluorophenyl)propanamide
CID 79952819
3-[(3-cyanophenyl)carbamoyl-propan-2-ylamino]propanoic acid
CID 60829094
4-[(2-cyano-5-fluorophenyl)methyl-propan-2-ylamino]butanoic acid
CID 64768912
3-(2-cyano-4-fluorophenyl)-1-methyl-1-(2-phenoxyethyl)urea
CID 78839739

Frequently Asked Questions

What is the IUPAC name of 3-[(2-cyano-4-fluorophenyl)carbamoyl-propan-2-ylamino]propanoic acid?
The IUPAC name of 3-[(2-cyano-4-fluorophenyl)carbamoyl-propan-2-ylamino]propanoic acid (CID 82017138) is 3-[(2-cyano-4-fluorophenyl)carbamoyl-propan-2-ylamino]propanoic acid.
What is the SMILES notation for 3-[(2-cyano-4-fluorophenyl)carbamoyl-propan-2-ylamino]propanoic acid?
The canonical SMILES for 3-[(2-cyano-4-fluorophenyl)carbamoyl-propan-2-ylamino]propanoic acid is CC(C)N(CCC(=O)O)C(=O)Nc1ccc(F)cc1C#N.
What is the InChIKey of 3-[(2-cyano-4-fluorophenyl)carbamoyl-propan-2-ylamino]propanoic acid?
The InChIKey is LFZODCBRYOOAGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FN3O3/c1-9(2)18(6-5-13(19)20)14(21)17-12-4-3-11(15)7-10(12)8-16/h3-4,7,9H,5-6H2,1-2H3,(H,17,21)(H,19,20).
What are the key properties of 3-[(2-cyano-4-fluorophenyl)carbamoyl-propan-2-ylamino]propanoic acid?
3-[(2-cyano-4-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-4-fluorophenyl)carbamoyl-propan-2-ylamino]propanoic acid is sourced from PubChem (CID 82017138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).