(2S)-2-[(2,5-dimethylphenyl)sulfonylamino]-4-methylpentanoate

C14H20NO4S- — CID 6940754

IUPAC(2S)-2-[(2,5-dimethylphenyl)sulfonylamino]-4-methylpentanoate
SMILESCc1ccc(C)c(S(=O)(=O)N[C@@H](CC(C)C)C(=O)[O-])c1
InChIInChI=1S/C14H21NO4S/c1-9(2)7-12(14(16)17)15-20(18,19)13-8-10(3)5-6-11(13)4/h5-6,8-9,12,15H,7H2,1-4H3,(H,16,17)/p-1/t12-/m0/s1
InChIKeyYKLYILQBCOVJHM-LBPRGKRZSA-M
MW298.38 g/mol
LogP0.75
Rot. Bonds6

About (2S)-2-[(2,5-dimethylphenyl)sulfonylamino]-4-methylpentanoate

(2S)-2-[(2,5-dimethylphenyl)sulfonylamino]-4-methylpentanoate (PubChem CID 6940754) has the molecular formula C14H20NO4S- and a molecular weight of 298.38 g/mol. Its IUPAC name is (2S)-2-[(2,5-dimethylphenyl)sulfonylamino]-4-methylpentanoate.

Molecular Properties

Compound Name(2S)-2-[(2,5-dimethylphenyl)sulfonylamino]-4-methylpentanoate
PubChem CID6940754
Molecular FormulaC14H20NO4S-
Molecular Weight298.38 g/mol
Exact Mass298.11
IUPAC Name(2S)-2-[(2,5-dimethylphenyl)sulfonylamino]-4-methylpentanoate
SMILESCc1ccc(C)c(S(=O)(=O)N[C@@H](CC(C)C)C(=O)[O-])c1
InChIInChI=1S/C14H21NO4S/c1-9(2)7-12(14(16)17)15-20(18,19)13-8-10(3)5-6-11(13)4/h5-6,8-9,12,15H,7H2,1-4H3,(H,16,17)/p-1/t12-/m0/s1
InChIKeyYKLYILQBCOVJHM-LBPRGKRZSA-M
XLogP0.75
TPSA86.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2,5-dimethylphenyl)sulfonylamino]-3-methylbutanoate
CID 78429212
N-[(2R)-1-hydroxypropan-2-yl]-2,5-dimethylbenzenesulfonamide
CID 39086779
(2R)-4-amino-2-[(2,5-dimethylphenyl)sulfonylamino]-4-oxobutanoic acid
CID 28828841
4-amino-2-[(2,5-dimethylphenyl)sulfonylamino]-4-oxobutanoic acid
CID 43084160
N-(2,4-dimethylpentan-3-yl)-2,5-dimethylbenzenesulfonamide
CID 53289057
(2S,3R)-2-[(2,5-dimethylphenyl)sulfonylamino]-3-hydroxybutanoic acid
CID 14100896
(2R)-5-amino-2-[(2,4-dimethylphenyl)sulfonylamino]-5-oxopentanoate
CID 2101775
(2R)-2-[(3,4-dimethylphenyl)sulfonylamino]-4-methylpentanoic acid
CID 42256056
(2S)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanamide
CID 8897361
N-(4-aminobutan-2-yl)-2,5-dimethylbenzenesulfonamide
CID 55033374
1,3-bis[(2,5-dimethylphenyl)sulfonyl]urea
CID 134090359
(2R)-2-[(2,4-dimethylphenyl)sulfonylamino]-3-hydroxypropanoic acid
CID 28831660

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2,5-dimethylphenyl)sulfonylamino]-4-methylpentanoate?
The IUPAC name of (2S)-2-[(2,5-dimethylphenyl)sulfonylamino]-4-methylpentanoate (CID 6940754) is (2S)-2-[(2,5-dimethylphenyl)sulfonylamino]-4-methylpentanoate.
What is the SMILES notation for (2S)-2-[(2,5-dimethylphenyl)sulfonylamino]-4-methylpentanoate?
The canonical SMILES for (2S)-2-[(2,5-dimethylphenyl)sulfonylamino]-4-methylpentanoate is Cc1ccc(C)c(S(=O)(=O)N[C@@H](CC(C)C)C(=O)[O-])c1.
What is the InChIKey of (2S)-2-[(2,5-dimethylphenyl)sulfonylamino]-4-methylpentanoate?
The InChIKey is YKLYILQBCOVJHM-LBPRGKRZSA-M. The full InChI is InChI=1S/C14H21NO4S/c1-9(2)7-12(14(16)17)15-20(18,19)13-8-10(3)5-6-11(13)4/h5-6,8-9,12,15H,7H2,1-4H3,(H,16,17)/p-1/t12-/m0/s1.
What are the key properties of (2S)-2-[(2,5-dimethylphenyl)sulfonylamino]-4-methylpentanoate?
(2S)-2-[(2,5-dimethylphenyl)sulfonylamino]-4-methylpentanoate has a molecular weight of 298.38 g/mol, XLogP of 0.75, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2,5-dimethylphenyl)sulfonylamino]-4-methylpentanoate is sourced from PubChem (CID 6940754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).