2-[(4-acetylphenyl)sulfonylamino]-3-methylpentanoic acid

C14H19NO5S — CID 43081296

IUPAC2-[(4-acetylphenyl)sulfonylamino]-3-methylpentanoic acid
SMILESCCC(C)C(NS(=O)(=O)c1ccc(C(C)=O)cc1)C(=O)O
InChIInChI=1S/C14H19NO5S/c1-4-9(2)13(14(17)18)15-21(19,20)12-7-5-11(6-8-12)10(3)16/h5-9,13,15H,4H2,1-3H3,(H,17,18)
InChIKeyGVBGPCIJKLAHFF-UHFFFAOYSA-N
MW313.38 g/mol
LogP1.67
Rot. Bonds7

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

2-[(4-acetylphenyl)sulfonylamino]-3-methylpentanoic acid (PubChem CID 43081296) has the molecular formula C14H19NO5S and a molecular weight of 313.38 g/mol. Its IUPAC name is 2-[(4-acetylphenyl)sulfonylamino]-3-methylpentanoic acid.

Molecular Properties

Compound Name2-[(4-acetylphenyl)sulfonylamino]-3-methylpentanoic acid
PubChem CID43081296
Molecular FormulaC14H19NO5S
Molecular Weight313.38 g/mol
Exact Mass313.10
IUPAC Name2-[(4-acetylphenyl)sulfonylamino]-3-methylpentanoic acid
SMILESCCC(C)C(NS(=O)(=O)c1ccc(C(C)=O)cc1)C(=O)O
InChIInChI=1S/C14H19NO5S/c1-4-9(2)13(14(17)18)15-21(19,20)12-7-5-11(6-8-12)10(3)16/h5-9,13,15H,4H2,1-3H3,(H,17,18)
InChIKeyGVBGPCIJKLAHFF-UHFFFAOYSA-N
XLogP1.67
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[(4-carbamoylphenyl)sulfonylamino]-3-methylpentanoic acid
CID 61173826
(2S,3S)-3-methyl-2-[[4-(methylcarbamoyl)phenyl]sulfonylamino]pentanoic acid
CID 119418115
4-acetyl-N-(3-methylpentan-2-yl)benzenesulfonamide
CID 61395312
(2R)-2-[(4-acetylphenyl)sulfonylamino]-3-methylbutanoic acid
CID 29050959
(2S,3S)-2-[(4-ethoxycarbonylphenyl)sulfonylamino]-3-methylpentanoic acid
CID 119126274
(2S,3R)-2-[(4-chlorophenyl)sulfonylamino]-3-methylpentanoic acid
CID 6541721
(2S,3R)-2-[(4-bromophenyl)sulfonylamino]-3-methylpentanoic acid
CID 6362488
(2S)-2-[(4-acetylphenyl)sulfonylamino]propanoic acid
CID 2080939
(2S)-2-[(3,4-dimethylphenyl)sulfonylamino]-3-methylpentanoic acid
CID 61173476
2-[(3,5-dimethylphenyl)sulfonylamino]-3-methylpentanoic acid
CID 60641481
(2S,3S)-2-[(4-acetylbenzoyl)amino]-3-methylpentanoic acid
CID 119193795
4-acetyl-N-(1-hydroxybutan-2-yl)benzenesulfonamide
CID 43501748

Frequently Asked Questions

What is the IUPAC name of 2-[(4-acetylphenyl)sulfonylamino]-3-methylpentanoic acid?
The IUPAC name of 2-[(4-acetylphenyl)sulfonylamino]-3-methylpentanoic acid (CID 43081296) is 2-[(4-acetylphenyl)sulfonylamino]-3-methylpentanoic acid.
What is the SMILES notation for 2-[(4-acetylphenyl)sulfonylamino]-3-methylpentanoic acid?
The canonical SMILES for 2-[(4-acetylphenyl)sulfonylamino]-3-methylpentanoic acid is CCC(C)C(NS(=O)(=O)c1ccc(C(C)=O)cc1)C(=O)O.
What is the InChIKey of 2-[(4-acetylphenyl)sulfonylamino]-3-methylpentanoic acid?
The InChIKey is GVBGPCIJKLAHFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO5S/c1-4-9(2)13(14(17)18)15-21(19,20)12-7-5-11(6-8-12)10(3)16/h5-9,13,15H,4H2,1-3H3,(H,17,18).
What are the key properties of 2-[(4-acetylphenyl)sulfonylamino]-3-methylpentanoic acid?
2-[(4-acetylphenyl)sulfonylamino]-3-methylpentanoic acid has a molecular weight of 313.38 g/mol, XLogP of 1.67, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-acetylphenyl)sulfonylamino]-3-methylpentanoic acid is sourced from PubChem (CID 43081296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).