(2R)-2-[(2-cyano-4-fluorophenyl)carbamoylamino]butanoic acid

C12H12FN3O3 — CID 82016256

IUPAC(2R)-2-[(2-cyano-4-fluorophenyl)carbamoylamino]butanoic acid
SMILESCC[C@@H](NC(=O)Nc1ccc(F)cc1C#N)C(=O)O
InChIInChI=1S/C12H12FN3O3/c1-2-9(11(17)18)15-12(19)16-10-4-3-8(13)5-7(10)6-14/h3-5,9H,2H2,1H3,(H,17,18)(H2,15,16,19)/t9-/m1/s1
InChIKeyVEFGTKNOCJNQTQ-SECBINFHSA-N
MW265.24 g/mol
LogP1.68
Rot. Bonds4

About (2R)-2-[(2-cyano-4-fluorophenyl)carbamoylamino]butanoic acid

(2R)-2-[(2-cyano-4-fluorophenyl)carbamoylamino]butanoic acid (PubChem CID 82016256) has the molecular formula C12H12FN3O3 and a molecular weight of 265.24 g/mol. Its IUPAC name is (2R)-2-[(2-cyano-4-fluorophenyl)carbamoylamino]butanoic acid.

Molecular Properties

Compound Name(2R)-2-[(2-cyano-4-fluorophenyl)carbamoylamino]butanoic acid
PubChem CID82016256
Molecular FormulaC12H12FN3O3
Molecular Weight265.24 g/mol
Exact Mass265.09
IUPAC Name(2R)-2-[(2-cyano-4-fluorophenyl)carbamoylamino]butanoic acid
SMILESCC[C@@H](NC(=O)Nc1ccc(F)cc1C#N)C(=O)O
InChIInChI=1S/C12H12FN3O3/c1-2-9(11(17)18)15-12(19)16-10-4-3-8(13)5-7(10)6-14/h3-5,9H,2H2,1H3,(H,17,18)(H2,15,16,19)/t9-/m1/s1
InChIKeyVEFGTKNOCJNQTQ-SECBINFHSA-N
XLogP1.68
TPSA102.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.24
LogP ≤ 51.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[(2-cyano-4-fluorophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 82682561
2-[(2-cyano-4-fluorophenyl)carbamoylamino]-4-methoxybutanoic acid
CID 82683479
1-(2-cyano-4-fluorophenyl)-3-[(2R)-1-hydroxybutan-2-yl]urea
CID 97025761
2-[(2-cyano-4-fluorophenyl)carbamoylamino]-3-hydroxybutanoic acid
CID 82016047
(2S,3R)-2-[(2-cyano-4-fluorophenyl)carbamoylamino]-3-hydroxybutanoic acid
CID 104966489
1-(2-cyano-4-fluorophenyl)-3-(3-methylbutan-2-yl)urea
CID 78839868
3-[[(2-cyano-4-fluorophenyl)carbamoylamino]methyl]pentanoic acid
CID 82683792
N-(2-cyano-4-fluorophenyl)propanamide
CID 79952819
2-cyano-N-(2-cyano-4-fluorophenyl)butanamide
CID 82015517
5-[(2-cyano-4-fluorophenyl)carbamoylamino]-2-methylpentanoic acid
CID 104686878
2-[(2-cyano-4-fluorophenyl)carbamoylamino]-N-ethylacetamide
CID 78839111
4-[(2-cyano-4-fluorophenyl)carbamoylamino]-3-methylbutanoic acid
CID 82016044

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2-cyano-4-fluorophenyl)carbamoylamino]butanoic acid?
The IUPAC name of (2R)-2-[(2-cyano-4-fluorophenyl)carbamoylamino]butanoic acid (CID 82016256) is (2R)-2-[(2-cyano-4-fluorophenyl)carbamoylamino]butanoic acid.
What is the SMILES notation for (2R)-2-[(2-cyano-4-fluorophenyl)carbamoylamino]butanoic acid?
The canonical SMILES for (2R)-2-[(2-cyano-4-fluorophenyl)carbamoylamino]butanoic acid is CC[C@@H](NC(=O)Nc1ccc(F)cc1C#N)C(=O)O.
What is the InChIKey of (2R)-2-[(2-cyano-4-fluorophenyl)carbamoylamino]butanoic acid?
The InChIKey is VEFGTKNOCJNQTQ-SECBINFHSA-N. The full InChI is InChI=1S/C12H12FN3O3/c1-2-9(11(17)18)15-12(19)16-10-4-3-8(13)5-7(10)6-14/h3-5,9H,2H2,1H3,(H,17,18)(H2,15,16,19)/t9-/m1/s1.
What are the key properties of (2R)-2-[(2-cyano-4-fluorophenyl)carbamoylamino]butanoic acid?
(2R)-2-[(2-cyano-4-fluorophenyl)carbamoylamino]butanoic acid has a molecular weight of 265.24 g/mol, XLogP of 1.68, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2-cyano-4-fluorophenyl)carbamoylamino]butanoic acid is sourced from PubChem (CID 82016256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).