2-[(4-methoxycarbonylphenyl)sulfonylamino]-4-methylpentanoic acid

C14H19NO6S — CID 119142039

IUPAC2-[(4-methoxycarbonylphenyl)sulfonylamino]-4-methylpentanoic acid
SMILESCOC(=O)c1ccc(S(=O)(=O)NC(CC(C)C)C(=O)O)cc1
InChIInChI=1S/C14H19NO6S/c1-9(2)8-12(13(16)17)15-22(19,20)11-6-4-10(5-7-11)14(18)21-3/h4-7,9,12,15H,8H2,1-3H3,(H,16,17)
InChIKeyXEMZBQXRLKLNOE-UHFFFAOYSA-N
MW329.37 g/mol
LogP1.25
Rot. Bonds7

About 2-[(4-methoxycarbonylphenyl)sulfonylamino]-4-methylpentanoic acid

2-[(4-methoxycarbonylphenyl)sulfonylamino]-4-methylpentanoic acid (PubChem CID 119142039) has the molecular formula C14H19NO6S and a molecular weight of 329.37 g/mol. Its IUPAC name is 2-[(4-methoxycarbonylphenyl)sulfonylamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[(4-methoxycarbonylphenyl)sulfonylamino]-4-methylpentanoic acid
PubChem CID119142039
Molecular FormulaC14H19NO6S
Molecular Weight329.37 g/mol
Exact Mass329.09
IUPAC Name2-[(4-methoxycarbonylphenyl)sulfonylamino]-4-methylpentanoic acid
SMILESCOC(=O)c1ccc(S(=O)(=O)NC(CC(C)C)C(=O)O)cc1
InChIInChI=1S/C14H19NO6S/c1-9(2)8-12(13(16)17)15-22(19,20)11-6-4-10(5-7-11)14(18)21-3/h4-7,9,12,15H,8H2,1-3H3,(H,16,17)
InChIKeyXEMZBQXRLKLNOE-UHFFFAOYSA-N
XLogP1.25
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.37
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-[[(2S)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]amino]benzoate
CID 7965936
(2R)-2-[(2-methoxy-4-methoxycarbonylphenyl)sulfonylamino]-4-methylpentanoic acid
CID 120605778
(2S)-4-methyl-2-[(4-propan-2-ylphenyl)sulfonylamino]pentanoic acid
CID 61155878
(2R)-2-[(4-chlorophenyl)sulfonylamino]-4-methylpentanoic acid
CID 7061989
2-[(3-fluoro-4-methoxycarbonylphenyl)sulfonylamino]-4-methylpentanoic acid
CID 120581571
(2R)-2-[[4-(dimethylamino)phenyl]sulfonylamino]-4-methylpentanoic acid
CID 122069284
methyl 4-(butan-2-ylsulfamoyl)benzoate
CID 60681168
2-[[4-(4-bromophenyl)phenyl]sulfonylamino]-4-methylpentanoic acid
CID 18914695
methyl 4-[(3-hydroxy-1-methoxy-1-oxopropan-2-yl)sulfamoyl]benzoate
CID 43624280
methyl 4-(1-hydroxypropan-2-ylsulfamoyl)benzoate
CID 43476805
methyl 4-[(2-hydroxy-4-methylpentyl)sulfamoyl]benzoate
CID 103834428
(2R)-2-[(3,4-dimethylphenyl)sulfonylamino]-4-methylpentanoic acid
CID 42256056

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxycarbonylphenyl)sulfonylamino]-4-methylpentanoic acid?
The IUPAC name of 2-[(4-methoxycarbonylphenyl)sulfonylamino]-4-methylpentanoic acid (CID 119142039) is 2-[(4-methoxycarbonylphenyl)sulfonylamino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[(4-methoxycarbonylphenyl)sulfonylamino]-4-methylpentanoic acid?
The canonical SMILES for 2-[(4-methoxycarbonylphenyl)sulfonylamino]-4-methylpentanoic acid is COC(=O)c1ccc(S(=O)(=O)NC(CC(C)C)C(=O)O)cc1.
What is the InChIKey of 2-[(4-methoxycarbonylphenyl)sulfonylamino]-4-methylpentanoic acid?
The InChIKey is XEMZBQXRLKLNOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO6S/c1-9(2)8-12(13(16)17)15-22(19,20)11-6-4-10(5-7-11)14(18)21-3/h4-7,9,12,15H,8H2,1-3H3,(H,16,17).
What are the key properties of 2-[(4-methoxycarbonylphenyl)sulfonylamino]-4-methylpentanoic acid?
2-[(4-methoxycarbonylphenyl)sulfonylamino]-4-methylpentanoic acid has a molecular weight of 329.37 g/mol, XLogP of 1.25, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxycarbonylphenyl)sulfonylamino]-4-methylpentanoic acid is sourced from PubChem (CID 119142039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).