2-[(2-cyano-4-fluorophenyl)carbamoyl-ethylamino]-2-methylpropanoic acid

C14H16FN3O3 — CID 82683480

IUPAC2-[(2-cyano-4-fluorophenyl)carbamoyl-ethylamino]-2-methylpropanoic acid
SMILESCCN(C(=O)Nc1ccc(F)cc1C#N)C(C)(C)C(=O)O
InChIInChI=1S/C14H16FN3O3/c1-4-18(14(2,3)12(19)20)13(21)17-11-6-5-10(15)7-9(11)8-16/h5-7H,4H2,1-3H3,(H,17,21)(H,19,20)
InChIKeyXBRJGUZYWABYHK-UHFFFAOYSA-N
MW293.30 g/mol
LogP2.41
Rot. Bonds4

About 2-[(2-cyano-4-fluorophenyl)carbamoyl-ethylamino]-2-methylpropanoic acid

2-[(2-cyano-4-fluorophenyl)carbamoyl-ethylamino]-2-methylpropanoic acid (PubChem CID 82683480) has the molecular formula C14H16FN3O3 and a molecular weight of 293.30 g/mol. Its IUPAC name is 2-[(2-cyano-4-fluorophenyl)carbamoyl-ethylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[(2-cyano-4-fluorophenyl)carbamoyl-ethylamino]-2-methylpropanoic acid
PubChem CID82683480
Molecular FormulaC14H16FN3O3
Molecular Weight293.30 g/mol
Exact Mass293.12
IUPAC Name2-[(2-cyano-4-fluorophenyl)carbamoyl-ethylamino]-2-methylpropanoic acid
SMILESCCN(C(=O)Nc1ccc(F)cc1C#N)C(C)(C)C(=O)O
InChIInChI=1S/C14H16FN3O3/c1-4-18(14(2,3)12(19)20)13(21)17-11-6-5-10(15)7-9(11)8-16/h5-7H,4H2,1-3H3,(H,17,21)(H,19,20)
InChIKeyXBRJGUZYWABYHK-UHFFFAOYSA-N
XLogP2.41
TPSA93.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
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-[ethyl-[(4-fluoro-2-methoxyphenyl)carbamoyl]amino]-2-methylpropanoic acid
CID 62822555
N-(2-cyano-4-fluorophenyl)propanamide
CID 79952819
3-[(2-cyano-4-fluorophenyl)carbamoylamino]-2,2-dimethylpropanoic acid
CID 82015353
N-(2-cyano-4-fluorophenyl)-3,3-dimethylbutanamide
CID 79953681
N-(2-cyano-4-fluorophenyl)-2-(ethylamino)-2-methylpropanamide
CID 82016198
1-benzyl-3-(2-cyano-4-fluorophenyl)-1-methylurea
CID 78839682
3-[(2-cyano-4-fluorophenyl)carbamoyl-propan-2-ylamino]propanoic acid
CID 82017138
4-[(2-cyano-4-fluorophenyl)carbamoyl-methylamino]butanoic acid
CID 82016572
4-amino-N-(2-cyano-4-fluorophenyl)-4-methylpentanamide
CID 82015813
2-(2-cyano-4-fluoroanilino)-3,3,3-trifluoro-2-methylpropanoic acid
CID 79798626
2-cyano-N-(2-cyano-4-fluorophenyl)butanamide
CID 82015517
(2R)-2-[(2-cyano-4-fluorophenyl)carbamoylamino]butanoic acid
CID 82016256

Frequently Asked Questions

What is the IUPAC name of 2-[(2-cyano-4-fluorophenyl)carbamoyl-ethylamino]-2-methylpropanoic acid?
The IUPAC name of 2-[(2-cyano-4-fluorophenyl)carbamoyl-ethylamino]-2-methylpropanoic acid (CID 82683480) is 2-[(2-cyano-4-fluorophenyl)carbamoyl-ethylamino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[(2-cyano-4-fluorophenyl)carbamoyl-ethylamino]-2-methylpropanoic acid?
The canonical SMILES for 2-[(2-cyano-4-fluorophenyl)carbamoyl-ethylamino]-2-methylpropanoic acid is CCN(C(=O)Nc1ccc(F)cc1C#N)C(C)(C)C(=O)O.
What is the InChIKey of 2-[(2-cyano-4-fluorophenyl)carbamoyl-ethylamino]-2-methylpropanoic acid?
The InChIKey is XBRJGUZYWABYHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FN3O3/c1-4-18(14(2,3)12(19)20)13(21)17-11-6-5-10(15)7-9(11)8-16/h5-7H,4H2,1-3H3,(H,17,21)(H,19,20).
What are the key properties of 2-[(2-cyano-4-fluorophenyl)carbamoyl-ethylamino]-2-methylpropanoic acid?
2-[(2-cyano-4-fluorophenyl)carbamoyl-ethylamino]-2-methylpropanoic acid has a molecular weight of 293.30 g/mol, XLogP of 2.41, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-cyano-4-fluorophenyl)carbamoyl-ethylamino]-2-methylpropanoic acid is sourced from PubChem (CID 82683480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).