(2S)-2-[(3-fluorophenyl)sulfonylamino]-4-methylpentanoic acid

C12H16FNO4S — CID 30049594

IUPAC(2S)-2-[(3-fluorophenyl)sulfonylamino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NS(=O)(=O)c1cccc(F)c1)C(=O)O
InChIInChI=1S/C12H16FNO4S/c1-8(2)6-11(12(15)16)14-19(17,18)10-5-3-4-9(13)7-10/h3-5,7-8,11,14H,6H2,1-2H3,(H,15,16)/t11-/m0/s1
InChIKeyZYKWMCMFSWWFFG-NSHDSACASA-N
MW289.33 g/mol
LogP1.60
Rot. Bonds6

About (2S)-2-[(3-fluorophenyl)sulfonylamino]-4-methylpentanoic acid

(2S)-2-[(3-fluorophenyl)sulfonylamino]-4-methylpentanoic acid (PubChem CID 30049594) has the molecular formula C12H16FNO4S and a molecular weight of 289.33 g/mol. Its IUPAC name is (2S)-2-[(3-fluorophenyl)sulfonylamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[(3-fluorophenyl)sulfonylamino]-4-methylpentanoic acid
PubChem CID30049594
Molecular FormulaC12H16FNO4S
Molecular Weight289.33 g/mol
Exact Mass289.08
IUPAC Name(2S)-2-[(3-fluorophenyl)sulfonylamino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NS(=O)(=O)c1cccc(F)c1)C(=O)O
InChIInChI=1S/C12H16FNO4S/c1-8(2)6-11(12(15)16)14-19(17,18)10-5-3-4-9(13)7-10/h3-5,7-8,11,14H,6H2,1-2H3,(H,15,16)/t11-/m0/s1
InChIKeyZYKWMCMFSWWFFG-NSHDSACASA-N
XLogP1.60
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-4-amino-2-[(3-fluorophenyl)sulfonylamino]-4-oxobutanoic acid
CID 30052010
(2R)-2-[(2,6-difluorophenyl)sulfonylamino]-4-methylpentanoic acid
CID 78975684
(2S)-2-[(2-chloro-4-fluorophenyl)sulfonylamino]-4-methylpentanoic acid
CID 61154149
(2R)-2-[(3,4-dimethylphenyl)sulfonylamino]-4-methylpentanoic acid
CID 42256056
3-[(3-fluorophenyl)sulfonylamino]-2-methylpropanoic acid
CID 62674645
2-[(3-fluoro-4-methoxycarbonylphenyl)sulfonylamino]-4-methylpentanoic acid
CID 120581571
2-[[2-[(1-carboxy-3-methylbutyl)sulfamoyl]phenyl]sulfonylamino]-4-methylpentanoic acid
CID 24761708
(2S)-2-[(2-fluorophenyl)sulfonylamino]-4-methylpentanoic acid
CID 40608062
(2S)-2-[(4-bromo-3-methylphenyl)sulfonylamino]-4-methylpentanoic acid
CID 61156389
(2S)-4-methyl-2-[(4-propan-2-ylphenyl)sulfonylamino]pentanoic acid
CID 61155878
(2R)-2-[(4-chlorophenyl)sulfonylamino]-4-methylpentanoic acid
CID 7061989
(2S)-2-[(3,5-dichlorophenyl)sulfonylamino]-4-methylpentanoic acid
CID 28828970

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-fluorophenyl)sulfonylamino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[(3-fluorophenyl)sulfonylamino]-4-methylpentanoic acid (CID 30049594) is (2S)-2-[(3-fluorophenyl)sulfonylamino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[(3-fluorophenyl)sulfonylamino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[(3-fluorophenyl)sulfonylamino]-4-methylpentanoic acid is CC(C)C[C@H](NS(=O)(=O)c1cccc(F)c1)C(=O)O.
What is the InChIKey of (2S)-2-[(3-fluorophenyl)sulfonylamino]-4-methylpentanoic acid?
The InChIKey is ZYKWMCMFSWWFFG-NSHDSACASA-N. The full InChI is InChI=1S/C12H16FNO4S/c1-8(2)6-11(12(15)16)14-19(17,18)10-5-3-4-9(13)7-10/h3-5,7-8,11,14H,6H2,1-2H3,(H,15,16)/t11-/m0/s1.
What are the key properties of (2S)-2-[(3-fluorophenyl)sulfonylamino]-4-methylpentanoic acid?
(2S)-2-[(3-fluorophenyl)sulfonylamino]-4-methylpentanoic acid has a molecular weight of 289.33 g/mol, XLogP of 1.60, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-fluorophenyl)sulfonylamino]-4-methylpentanoic acid is sourced from PubChem (CID 30049594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).