(2S,3S)-2-[(2-cyano-4-fluorophenyl)methylsulfonylamino]-3-methylpentanoic acid

C14H17FN2O4S — CID 122069883

IUPAC(2S,3S)-2-[(2-cyano-4-fluorophenyl)methylsulfonylamino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NS(=O)(=O)Cc1ccc(F)cc1C#N)C(=O)O
InChIInChI=1S/C14H17FN2O4S/c1-3-9(2)13(14(18)19)17-22(20,21)8-10-4-5-12(15)6-11(10)7-16/h4-6,9,13,17H,3,8H2,1-2H3,(H,18,19)/t9-,13-/m0/s1
InChIKeyWUTBRVZNLINSOH-ZANVPECISA-N
MW328.37 g/mol
LogP1.62
Rot. Bonds7

About (2S,3S)-2-[(2-cyano-4-fluorophenyl)methylsulfonylamino]-3-methylpentanoic acid

(2S,3S)-2-[(2-cyano-4-fluorophenyl)methylsulfonylamino]-3-methylpentanoic acid (PubChem CID 122069883) has the molecular formula C14H17FN2O4S and a molecular weight of 328.37 g/mol. Its IUPAC name is (2S,3S)-2-[(2-cyano-4-fluorophenyl)methylsulfonylamino]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-[(2-cyano-4-fluorophenyl)methylsulfonylamino]-3-methylpentanoic acid
PubChem CID122069883
Molecular FormulaC14H17FN2O4S
Molecular Weight328.37 g/mol
Exact Mass328.09
IUPAC Name(2S,3S)-2-[(2-cyano-4-fluorophenyl)methylsulfonylamino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NS(=O)(=O)Cc1ccc(F)cc1C#N)C(=O)O
InChIInChI=1S/C14H17FN2O4S/c1-3-9(2)13(14(18)19)17-22(20,21)8-10-4-5-12(15)6-11(10)7-16/h4-6,9,13,17H,3,8H2,1-2H3,(H,18,19)/t9-,13-/m0/s1
InChIKeyWUTBRVZNLINSOH-ZANVPECISA-N
XLogP1.62
TPSA107.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2-cyano-4-fluorophenyl)methylsulfonyl-propan-2-ylamino]acetic acid
CID 122072208
4-[(2-cyano-4-fluorophenyl)methylsulfonylamino]cyclohexane-1-carboxylic acid
CID 122071103
(2S)-2-[(5-fluoro-2-methylphenyl)sulfonylamino]-3-methylpentanoic acid
CID 61173809
2-[(2-chloro-5-fluorophenyl)sulfonylamino]-3-methylpentanoic acid
CID 105399638
(2R,3S)-2-[(2-chloro-5-fluorophenyl)methylsulfonylamino]-3-hydroxybutanoic acid
CID 166242064
(2S,3S)-2-[(2-chloro-5-fluorophenyl)sulfonylamino]-3-methylpentanoic acid
CID 103862725
2-[(5-chloro-2-cyanophenyl)sulfonylamino]-3-methylpentanoic acid
CID 43245317
2-(2-cyano-4-fluorophenyl)sulfanylbutanoic acid
CID 105355072
2-[(4-fluoro-2-methoxyphenyl)sulfonylamino]-3-methylpentanoic acid
CID 154800673
3-[(2-cyano-4-fluorophenyl)methyl-methylamino]-2-methylpropanoic acid
CID 55170970
methyl (2S)-2-amino-3-(2-cyano-4-fluorophenyl)propanoate
CID 155190185
(2S,3S)-2-[(2,4-difluorophenyl)methylcarbamoylamino]-3-methylpentanoic acid
CID 62227396

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[(2-cyano-4-fluorophenyl)methylsulfonylamino]-3-methylpentanoic acid?
The IUPAC name of (2S,3S)-2-[(2-cyano-4-fluorophenyl)methylsulfonylamino]-3-methylpentanoic acid (CID 122069883) is (2S,3S)-2-[(2-cyano-4-fluorophenyl)methylsulfonylamino]-3-methylpentanoic acid.
What is the SMILES notation for (2S,3S)-2-[(2-cyano-4-fluorophenyl)methylsulfonylamino]-3-methylpentanoic acid?
The canonical SMILES for (2S,3S)-2-[(2-cyano-4-fluorophenyl)methylsulfonylamino]-3-methylpentanoic acid is CC[C@H](C)[C@H](NS(=O)(=O)Cc1ccc(F)cc1C#N)C(=O)O.
What is the InChIKey of (2S,3S)-2-[(2-cyano-4-fluorophenyl)methylsulfonylamino]-3-methylpentanoic acid?
The InChIKey is WUTBRVZNLINSOH-ZANVPECISA-N. The full InChI is InChI=1S/C14H17FN2O4S/c1-3-9(2)13(14(18)19)17-22(20,21)8-10-4-5-12(15)6-11(10)7-16/h4-6,9,13,17H,3,8H2,1-2H3,(H,18,19)/t9-,13-/m0/s1.
What are the key properties of (2S,3S)-2-[(2-cyano-4-fluorophenyl)methylsulfonylamino]-3-methylpentanoic acid?
(2S,3S)-2-[(2-cyano-4-fluorophenyl)methylsulfonylamino]-3-methylpentanoic acid has a molecular weight of 328.37 g/mol, XLogP of 1.62, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[(2-cyano-4-fluorophenyl)methylsulfonylamino]-3-methylpentanoic acid is sourced from PubChem (CID 122069883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).