(2S)-2-[(2-cyano-4-fluorophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid

C13H14FN3O3S — CID 82682561

IUPAC(2S)-2-[(2-cyano-4-fluorophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)Nc1ccc(F)cc1C#N)C(=O)O
InChIInChI=1S/C13H14FN3O3S/c1-21-5-4-11(12(18)19)17-13(20)16-10-3-2-9(14)6-8(10)7-15/h2-3,6,11H,4-5H2,1H3,(H,18,19)(H2,16,17,20)/t11-/m0/s1
InChIKeyRGPRANPNXPIYBD-NSHDSACASA-N
MW311.34 g/mol
LogP2.03
Rot. Bonds6

About (2S)-2-[(2-cyano-4-fluorophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid

(2S)-2-[(2-cyano-4-fluorophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid (PubChem CID 82682561) has the molecular formula C13H14FN3O3S and a molecular weight of 311.34 g/mol. Its IUPAC name is (2S)-2-[(2-cyano-4-fluorophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-cyano-4-fluorophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
PubChem CID82682561
Molecular FormulaC13H14FN3O3S
Molecular Weight311.34 g/mol
Exact Mass311.07
IUPAC Name(2S)-2-[(2-cyano-4-fluorophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)Nc1ccc(F)cc1C#N)C(=O)O
InChIInChI=1S/C13H14FN3O3S/c1-21-5-4-11(12(18)19)17-13(20)16-10-3-2-9(14)6-8(10)7-15/h2-3,6,11H,4-5H2,1H3,(H,18,19)(H2,16,17,20)/t11-/m0/s1
InChIKeyRGPRANPNXPIYBD-NSHDSACASA-N
XLogP2.03
TPSA102.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[(2-cyano-4-fluorophenyl)carbamoylamino]butanoic acid
CID 82016256
2-[(2-cyano-4-fluorophenyl)carbamoylamino]-4-methoxybutanoic acid
CID 82683479
(2R)-2-[(4-fluoro-2-methoxyphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 104910096
(2S)-2-[(2-chloro-5-fluorophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 107529791
(2R)-2-amino-N-(2-cyano-4-fluorophenyl)-4-methylsulfanylbutanamide
CID 104908920
(2R)-2-[(2-cyano-3-fluorophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 104909928
2-[(5-cyano-2-methylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 62104887
(2R)-2-[(2-chloro-5-cyanophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 104910469
(2S,3R)-2-[(2-cyano-4-fluorophenyl)carbamoylamino]-3-hydroxybutanoic acid
CID 104966489
2-[(2-cyano-4-fluorophenyl)carbamoylamino]-3-hydroxybutanoic acid
CID 82016047
5-[(2-cyano-4-fluorophenyl)carbamoylamino]-2-methylpentanoic acid
CID 104686878
1-(2-cyano-4-fluorophenyl)-3-(3-methylbutan-2-yl)urea
CID 78839868

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-cyano-4-fluorophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-[(2-cyano-4-fluorophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid (CID 82682561) is (2S)-2-[(2-cyano-4-fluorophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-[(2-cyano-4-fluorophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-[(2-cyano-4-fluorophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid is CSCC[C@H](NC(=O)Nc1ccc(F)cc1C#N)C(=O)O.
What is the InChIKey of (2S)-2-[(2-cyano-4-fluorophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid?
The InChIKey is RGPRANPNXPIYBD-NSHDSACASA-N. The full InChI is InChI=1S/C13H14FN3O3S/c1-21-5-4-11(12(18)19)17-13(20)16-10-3-2-9(14)6-8(10)7-15/h2-3,6,11H,4-5H2,1H3,(H,18,19)(H2,16,17,20)/t11-/m0/s1.
What are the key properties of (2S)-2-[(2-cyano-4-fluorophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid?
(2S)-2-[(2-cyano-4-fluorophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid has a molecular weight of 311.34 g/mol, XLogP of 2.03, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-cyano-4-fluorophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 82682561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).