(2R)-2-[(3,4-dimethylphenyl)sulfonylamino]-4-methylpentanoic acid

C14H21NO4S — CID 42256056

IUPAC(2R)-2-[(3,4-dimethylphenyl)sulfonylamino]-4-methylpentanoic acid
SMILESCc1ccc(S(=O)(=O)N[C@H](CC(C)C)C(=O)O)cc1C
InChIInChI=1S/C14H21NO4S/c1-9(2)7-13(14(16)17)15-20(18,19)12-6-5-10(3)11(4)8-12/h5-6,8-9,13,15H,7H2,1-4H3,(H,16,17)/t13-/m1/s1
InChIKeyYCDQYLYTFMDYMJ-CYBMUJFWSA-N
MW299.39 g/mol
LogP2.08
Rot. Bonds6

About (2R)-2-[(3,4-dimethylphenyl)sulfonylamino]-4-methylpentanoic acid

(2R)-2-[(3,4-dimethylphenyl)sulfonylamino]-4-methylpentanoic acid (PubChem CID 42256056) has the molecular formula C14H21NO4S and a molecular weight of 299.39 g/mol. Its IUPAC name is (2R)-2-[(3,4-dimethylphenyl)sulfonylamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2R)-2-[(3,4-dimethylphenyl)sulfonylamino]-4-methylpentanoic acid
PubChem CID42256056
Molecular FormulaC14H21NO4S
Molecular Weight299.39 g/mol
Exact Mass299.12
IUPAC Name(2R)-2-[(3,4-dimethylphenyl)sulfonylamino]-4-methylpentanoic acid
SMILESCc1ccc(S(=O)(=O)N[C@H](CC(C)C)C(=O)O)cc1C
InChIInChI=1S/C14H21NO4S/c1-9(2)7-13(14(16)17)15-20(18,19)12-6-5-10(3)11(4)8-12/h5-6,8-9,13,15H,7H2,1-4H3,(H,16,17)/t13-/m1/s1
InChIKeyYCDQYLYTFMDYMJ-CYBMUJFWSA-N
XLogP2.08
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.39
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[(4-bromo-3-methylphenyl)sulfonylamino]-4-methylpentanoic acid
CID 61156389
(2R)-2-[(3,4-dimethylphenyl)sulfonylamino]-4-methylsulfanylbutanoic acid
CID 28828984
(2S)-4-methyl-2-[(4-propan-2-ylphenyl)sulfonylamino]pentanoic acid
CID 61155878
(2R)-2-[(4-chlorophenyl)sulfonylamino]-4-methylpentanoic acid
CID 7061989
(2R)-2-[(3,4-dimethylphenyl)sulfonylamino]-3-methylbutanoic acid
CID 7127688
(2S)-2-[(3-fluorophenyl)sulfonylamino]-4-methylpentanoic acid
CID 30049594
(2S)-2-[(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)sulfonylamino]-4-methylpentanoic acid
CID 2206886
(2R)-2-[[4-(dimethylamino)phenyl]sulfonylamino]-4-methylpentanoic acid
CID 122069284
(2S)-2-[(3,4-dimethylphenyl)sulfonylamino]-3-methylpentanoic acid
CID 61173476
(2S)-2-[(3,5-dichlorophenyl)sulfonylamino]-4-methylpentanoic acid
CID 28828970
(2S)-2-[(3-bromo-4-cyanophenyl)sulfonylamino]-4-methylpentanoic acid
CID 120606461
2-[(4-methoxycarbonylphenyl)sulfonylamino]-4-methylpentanoic acid
CID 119142039

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3,4-dimethylphenyl)sulfonylamino]-4-methylpentanoic acid?
The IUPAC name of (2R)-2-[(3,4-dimethylphenyl)sulfonylamino]-4-methylpentanoic acid (CID 42256056) is (2R)-2-[(3,4-dimethylphenyl)sulfonylamino]-4-methylpentanoic acid.
What is the SMILES notation for (2R)-2-[(3,4-dimethylphenyl)sulfonylamino]-4-methylpentanoic acid?
The canonical SMILES for (2R)-2-[(3,4-dimethylphenyl)sulfonylamino]-4-methylpentanoic acid is Cc1ccc(S(=O)(=O)N[C@H](CC(C)C)C(=O)O)cc1C.
What is the InChIKey of (2R)-2-[(3,4-dimethylphenyl)sulfonylamino]-4-methylpentanoic acid?
The InChIKey is YCDQYLYTFMDYMJ-CYBMUJFWSA-N. The full InChI is InChI=1S/C14H21NO4S/c1-9(2)7-13(14(16)17)15-20(18,19)12-6-5-10(3)11(4)8-12/h5-6,8-9,13,15H,7H2,1-4H3,(H,16,17)/t13-/m1/s1.
What are the key properties of (2R)-2-[(3,4-dimethylphenyl)sulfonylamino]-4-methylpentanoic acid?
(2R)-2-[(3,4-dimethylphenyl)sulfonylamino]-4-methylpentanoic acid has a molecular weight of 299.39 g/mol, XLogP of 2.08, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3,4-dimethylphenyl)sulfonylamino]-4-methylpentanoic acid is sourced from PubChem (CID 42256056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).