(2R)-2-[(3-cyano-4-fluorophenyl)carbamoylamino]-4-hydroxybutanoic acid

C12H12FN3O4 — CID 107827489

IUPAC(2R)-2-[(3-cyano-4-fluorophenyl)carbamoylamino]-4-hydroxybutanoic acid
SMILESN#Cc1cc(NC(=O)N[C@H](CCO)C(=O)O)ccc1F
InChIInChI=1S/C12H12FN3O4/c13-9-2-1-8(5-7(9)6-14)15-12(20)16-10(3-4-17)11(18)19/h1-2,5,10,17H,3-4H2,(H,18,19)(H2,15,16,20)/t10-/m1/s1
InChIKeyGVRXSXJQPWWAIV-SNVBAGLBSA-N
MW281.24 g/mol
LogP0.65
Rot. Bonds5

About (2R)-2-[(3-cyano-4-fluorophenyl)carbamoylamino]-4-hydroxybutanoic acid

(2R)-2-[(3-cyano-4-fluorophenyl)carbamoylamino]-4-hydroxybutanoic acid (PubChem CID 107827489) has the molecular formula C12H12FN3O4 and a molecular weight of 281.24 g/mol. Its IUPAC name is (2R)-2-[(3-cyano-4-fluorophenyl)carbamoylamino]-4-hydroxybutanoic acid.

Molecular Properties

Compound Name(2R)-2-[(3-cyano-4-fluorophenyl)carbamoylamino]-4-hydroxybutanoic acid
PubChem CID107827489
Molecular FormulaC12H12FN3O4
Molecular Weight281.24 g/mol
Exact Mass281.08
IUPAC Name(2R)-2-[(3-cyano-4-fluorophenyl)carbamoylamino]-4-hydroxybutanoic acid
SMILESN#Cc1cc(NC(=O)N[C@H](CCO)C(=O)O)ccc1F
InChIInChI=1S/C12H12FN3O4/c13-9-2-1-8(5-7(9)6-14)15-12(20)16-10(3-4-17)11(18)19/h1-2,5,10,17H,3-4H2,(H,18,19)(H2,15,16,20)/t10-/m1/s1
InChIKeyGVRXSXJQPWWAIV-SNVBAGLBSA-N
XLogP0.65
TPSA122.45 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.24
LogP ≤ 50.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3,4-dicyanophenyl)carbamoylamino]-4-hydroxybutanoic acid
CID 107792067
(2R)-2-[(4-cyanophenyl)carbamoylamino]-4-hydroxybutanoic acid
CID 114005089
1-(3-cyano-4-fluorophenyl)-3-(1-hydroxypropan-2-yl)urea
CID 110932007
1-(3-cyano-4-fluorophenyl)-3-(4-hydroxy-2-methylbutyl)urea
CID 111474619
1-(3-cyano-4-fluorophenyl)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]urea
CID 95980553
2-[(2-cyanophenyl)carbamoylamino]-4-hydroxybutanoic acid
CID 61229493
(2S)-2-[[4-(cyanomethyl)phenyl]carbamoylamino]-4-hydroxybutanoic acid
CID 107827481
(2R)-2-[(3-cyano-4-fluorophenyl)sulfonylamino]-4-hydroxybutanoic acid
CID 104933845
2-[(3,4-difluorophenyl)carbamoylamino]pentanedioic acid
CID 61185609
(2R)-2-[(3-acetamidophenyl)carbamoylamino]-4-hydroxybutanoic acid
CID 107825806
(2S)-2-[(4-bromophenyl)carbamoylamino]-4-hydroxybutanoic acid
CID 107825877
2-(3-cyano-4-fluoroanilino)hexanoic acid
CID 103247911

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3-cyano-4-fluorophenyl)carbamoylamino]-4-hydroxybutanoic acid?
The IUPAC name of (2R)-2-[(3-cyano-4-fluorophenyl)carbamoylamino]-4-hydroxybutanoic acid (CID 107827489) is (2R)-2-[(3-cyano-4-fluorophenyl)carbamoylamino]-4-hydroxybutanoic acid.
What is the SMILES notation for (2R)-2-[(3-cyano-4-fluorophenyl)carbamoylamino]-4-hydroxybutanoic acid?
The canonical SMILES for (2R)-2-[(3-cyano-4-fluorophenyl)carbamoylamino]-4-hydroxybutanoic acid is N#Cc1cc(NC(=O)N[C@H](CCO)C(=O)O)ccc1F.
What is the InChIKey of (2R)-2-[(3-cyano-4-fluorophenyl)carbamoylamino]-4-hydroxybutanoic acid?
The InChIKey is GVRXSXJQPWWAIV-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H12FN3O4/c13-9-2-1-8(5-7(9)6-14)15-12(20)16-10(3-4-17)11(18)19/h1-2,5,10,17H,3-4H2,(H,18,19)(H2,15,16,20)/t10-/m1/s1.
What are the key properties of (2R)-2-[(3-cyano-4-fluorophenyl)carbamoylamino]-4-hydroxybutanoic acid?
(2R)-2-[(3-cyano-4-fluorophenyl)carbamoylamino]-4-hydroxybutanoic acid has a molecular weight of 281.24 g/mol, XLogP of 0.65, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3-cyano-4-fluorophenyl)carbamoylamino]-4-hydroxybutanoic acid is sourced from PubChem (CID 107827489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).