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

C12H16FNO4S — CID 40608062

IUPAC(2S)-2-[(2-fluorophenyl)sulfonylamino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NS(=O)(=O)c1ccccc1F)C(=O)O
InChIInChI=1S/C12H16FNO4S/c1-8(2)7-10(12(15)16)14-19(17,18)11-6-4-3-5-9(11)13/h3-6,8,10,14H,7H2,1-2H3,(H,15,16)/t10-/m0/s1
InChIKeyDNXZNZQLHQZNLP-JTQLQIEISA-N
MW289.33 g/mol
LogP1.60
Rot. Bonds6

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

(2S)-2-[(2-fluorophenyl)sulfonylamino]-4-methylpentanoic acid (PubChem CID 40608062) has the molecular formula C12H16FNO4S and a molecular weight of 289.33 g/mol. Its IUPAC name is (2S)-2-[(2-fluorophenyl)sulfonylamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-fluorophenyl)sulfonylamino]-4-methylpentanoic acid
PubChem CID40608062
Molecular FormulaC12H16FNO4S
Molecular Weight289.33 g/mol
Exact Mass289.08
IUPAC Name(2S)-2-[(2-fluorophenyl)sulfonylamino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NS(=O)(=O)c1ccccc1F)C(=O)O
InChIInChI=1S/C12H16FNO4S/c1-8(2)7-10(12(15)16)14-19(17,18)11-6-4-3-5-9(11)13/h3-6,8,10,14H,7H2,1-2H3,(H,15,16)/t10-/m0/s1
InChIKeyDNXZNZQLHQZNLP-JTQLQIEISA-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

2-[[2-[(1-carboxy-3-methylbutyl)sulfamoyl]phenyl]sulfonylamino]-4-methylpentanoic acid
CID 24761708
(2R)-2-[(2,6-difluorophenyl)sulfonylamino]-4-methylpentanoic acid
CID 78975684
2-[(2-fluorophenyl)sulfonylamino]butanedioic acid
CID 71628755
(2S)-4-methyl-2-[(2-nitrophenyl)sulfonylamino]pentanoic acid
CID 702569
2-[(4-fluoro-1H-indol-3-yl)sulfonylamino]-4-methylpentanoic acid
CID 122069969
(2R)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoic acid
CID 972328
3-[(2-fluorophenyl)sulfonylamino]-2-methylbutanoic acid
CID 113415917
2-[(3-chloro-2-methylphenyl)sulfonylamino]-4-methylpentanoic acid
CID 43361242
(2S)-2-[(2-chloro-4-fluorophenyl)sulfonylamino]-4-methylpentanoic acid
CID 61154149
2-[(4-aminonaphthalen-1-yl)sulfonylamino]-4-methylpentanoic acid
CID 68798786
4-methyl-2-[(2,3,5,6-tetrafluorophenyl)sulfonylamino]pentanoic acid
CID 122069952
(2S)-2-[(3-fluorophenyl)sulfonylamino]-4-methylpentanoic acid
CID 30049594

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-fluorophenyl)sulfonylamino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[(2-fluorophenyl)sulfonylamino]-4-methylpentanoic acid (CID 40608062) is (2S)-2-[(2-fluorophenyl)sulfonylamino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[(2-fluorophenyl)sulfonylamino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[(2-fluorophenyl)sulfonylamino]-4-methylpentanoic acid is CC(C)C[C@H](NS(=O)(=O)c1ccccc1F)C(=O)O.
What is the InChIKey of (2S)-2-[(2-fluorophenyl)sulfonylamino]-4-methylpentanoic acid?
The InChIKey is DNXZNZQLHQZNLP-JTQLQIEISA-N. The full InChI is InChI=1S/C12H16FNO4S/c1-8(2)7-10(12(15)16)14-19(17,18)11-6-4-3-5-9(11)13/h3-6,8,10,14H,7H2,1-2H3,(H,15,16)/t10-/m0/s1.
What are the key properties of (2S)-2-[(2-fluorophenyl)sulfonylamino]-4-methylpentanoic acid?
(2S)-2-[(2-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-[(2-fluorophenyl)sulfonylamino]-4-methylpentanoic acid is sourced from PubChem (CID 40608062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).