(2S)-2-[(5-fluoro-2-methylphenyl)sulfonylamino]-3-methylpentanoic acid

C13H18FNO4S — CID 61173809

IUPAC(2S)-2-[(5-fluoro-2-methylphenyl)sulfonylamino]-3-methylpentanoic acid
SMILESCCC(C)[C@H](NS(=O)(=O)c1cc(F)ccc1C)C(=O)O
InChIInChI=1S/C13H18FNO4S/c1-4-8(2)12(13(16)17)15-20(18,19)11-7-10(14)6-5-9(11)3/h5-8,12,15H,4H2,1-3H3,(H,16,17)/t8?,12-/m0/s1
InChIKeyMNFXKOJRGYCPAB-MYIOLCAUSA-N
MW303.36 g/mol
LogP1.91
Rot. Bonds6

About (2S)-2-[(5-fluoro-2-methylphenyl)sulfonylamino]-3-methylpentanoic acid

(2S)-2-[(5-fluoro-2-methylphenyl)sulfonylamino]-3-methylpentanoic acid (PubChem CID 61173809) has the molecular formula C13H18FNO4S and a molecular weight of 303.36 g/mol. Its IUPAC name is (2S)-2-[(5-fluoro-2-methylphenyl)sulfonylamino]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[(5-fluoro-2-methylphenyl)sulfonylamino]-3-methylpentanoic acid
PubChem CID61173809
Molecular FormulaC13H18FNO4S
Molecular Weight303.36 g/mol
Exact Mass303.09
IUPAC Name(2S)-2-[(5-fluoro-2-methylphenyl)sulfonylamino]-3-methylpentanoic acid
SMILESCCC(C)[C@H](NS(=O)(=O)c1cc(F)ccc1C)C(=O)O
InChIInChI=1S/C13H18FNO4S/c1-4-8(2)12(13(16)17)15-20(18,19)11-7-10(14)6-5-9(11)3/h5-8,12,15H,4H2,1-3H3,(H,16,17)/t8?,12-/m0/s1
InChIKeyMNFXKOJRGYCPAB-MYIOLCAUSA-N
XLogP1.91
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[(5-fluoro-2-methylphenyl)sulfonylamino]-3-methylbutanoic acid
CID 79010727
2-[(2-chloro-5-fluorophenyl)sulfonylamino]-3-methylpentanoic acid
CID 105399638
(2S,3S)-2-[(2-chloro-5-fluorophenyl)sulfonylamino]-3-methylpentanoic acid
CID 103862725
2-[(4-fluoro-2-methoxyphenyl)sulfonylamino]-3-methylpentanoic acid
CID 154800673
(2S)-2-[(3,4-dimethylphenyl)sulfonylamino]-3-methylpentanoic acid
CID 61173476
2-[(5-fluoro-2-methylphenyl)sulfonylamino]pentanoic acid
CID 43631259
(2S)-4-amino-2-[(5-fluoro-2-methylphenyl)sulfonylamino]-4-oxobutanoic acid
CID 61141616
2-cyclopropyl-2-[(5-fluoro-2-methylphenyl)sulfonylamino]acetic acid
CID 62695582
2-[(5-fluoro-2-methylphenyl)sulfonylamino]-4-methoxybutanoic acid
CID 62480757
2-[(3,5-dimethylphenyl)sulfonylamino]-3-methylpentanoic acid
CID 60641481
(2S,3R)-2-[(2,5-dimethylphenyl)sulfonylamino]-3-hydroxybutanoic acid
CID 14100896
(2S,3S)-2-[(5-fluoro-2-methylbenzoyl)amino]-3-methylpentanoic acid
CID 63050156

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5-fluoro-2-methylphenyl)sulfonylamino]-3-methylpentanoic acid?
The IUPAC name of (2S)-2-[(5-fluoro-2-methylphenyl)sulfonylamino]-3-methylpentanoic acid (CID 61173809) is (2S)-2-[(5-fluoro-2-methylphenyl)sulfonylamino]-3-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[(5-fluoro-2-methylphenyl)sulfonylamino]-3-methylpentanoic acid?
The canonical SMILES for (2S)-2-[(5-fluoro-2-methylphenyl)sulfonylamino]-3-methylpentanoic acid is CCC(C)[C@H](NS(=O)(=O)c1cc(F)ccc1C)C(=O)O.
What is the InChIKey of (2S)-2-[(5-fluoro-2-methylphenyl)sulfonylamino]-3-methylpentanoic acid?
The InChIKey is MNFXKOJRGYCPAB-MYIOLCAUSA-N. The full InChI is InChI=1S/C13H18FNO4S/c1-4-8(2)12(13(16)17)15-20(18,19)11-7-10(14)6-5-9(11)3/h5-8,12,15H,4H2,1-3H3,(H,16,17)/t8?,12-/m0/s1.
What are the key properties of (2S)-2-[(5-fluoro-2-methylphenyl)sulfonylamino]-3-methylpentanoic acid?
(2S)-2-[(5-fluoro-2-methylphenyl)sulfonylamino]-3-methylpentanoic acid has a molecular weight of 303.36 g/mol, XLogP of 1.91, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(5-fluoro-2-methylphenyl)sulfonylamino]-3-methylpentanoic acid is sourced from PubChem (CID 61173809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).