2-[(4-but-2-ynoxyphenyl)sulfonylamino]-4-methylpentanoic acid

C16H21NO5S — CID 22644980

IUPAC2-[(4-but-2-ynoxyphenyl)sulfonylamino]-4-methylpentanoic acid
SMILESCC#CCOc1ccc(S(=O)(=O)NC(CC(C)C)C(=O)O)cc1
InChIInChI=1S/C16H21NO5S/c1-4-5-10-22-13-6-8-14(9-7-13)23(20,21)17-15(16(18)19)11-12(2)3/h6-9,12,15,17H,10-11H2,1-3H3,(H,18,19)
InChIKeyZWLPRTLYHPUXBM-UHFFFAOYSA-N
MW339.41 g/mol
LogP1.87
Rot. Bonds8

About 2-[(4-but-2-ynoxyphenyl)sulfonylamino]-4-methylpentanoic acid

2-[(4-but-2-ynoxyphenyl)sulfonylamino]-4-methylpentanoic acid (PubChem CID 22644980) has the molecular formula C16H21NO5S and a molecular weight of 339.41 g/mol. Its IUPAC name is 2-[(4-but-2-ynoxyphenyl)sulfonylamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[(4-but-2-ynoxyphenyl)sulfonylamino]-4-methylpentanoic acid
PubChem CID22644980
Molecular FormulaC16H21NO5S
Molecular Weight339.41 g/mol
Exact Mass339.11
IUPAC Name2-[(4-but-2-ynoxyphenyl)sulfonylamino]-4-methylpentanoic acid
SMILESCC#CCOc1ccc(S(=O)(=O)NC(CC(C)C)C(=O)O)cc1
InChIInChI=1S/C16H21NO5S/c1-4-5-10-22-13-6-8-14(9-7-13)23(20,21)17-15(16(18)19)11-12(2)3/h6-9,12,15,17H,10-11H2,1-3H3,(H,18,19)
InChIKeyZWLPRTLYHPUXBM-UHFFFAOYSA-N
XLogP1.87
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.41
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-(2-bromoethoxy)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]propanoic acid
CID 22645004
2-[(4-but-2-ynoxyphenyl)sulfonylamino]-N-hydroxybutanediamide
CID 10316165
methyl 2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-methylbutanoate
CID 54394859
(2S)-3-hydroxy-2-[[4-(2-methylpropoxy)phenyl]sulfonylamino]propanoic acid
CID 61143433
(2S)-4-methyl-2-[(4-propan-2-ylphenyl)sulfonylamino]pentanoic acid
CID 61155878
(2R)-2-[(4-chlorophenyl)sulfonylamino]-4-methylpentanoic acid
CID 7061989
3-benzylsulfanyl-2-[(4-but-2-ynoxyphenyl)sulfonylamino]-N-hydroxypropanamide
CID 87599359
2-[(4-methoxycarbonylphenyl)sulfonylamino]-4-methylpentanoic acid
CID 119142039
(2S)-2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-(5-methoxy-2-methyl-1H-indol-3-yl)propanoic acid
CID 68815122
(2R)-2-[[4-(dimethylamino)phenyl]sulfonylamino]-4-methylpentanoic acid
CID 122069284
2-[(4-ethoxyphenyl)sulfonylamino]-5-methylhexanoic acid
CID 18801854
N-[5-[(4-but-2-ynoxyphenyl)sulfonylamino]-6-(hydroxyamino)-6-oxohexyl]benzamide
CID 22645053

Frequently Asked Questions

What is the IUPAC name of 2-[(4-but-2-ynoxyphenyl)sulfonylamino]-4-methylpentanoic acid?
The IUPAC name of 2-[(4-but-2-ynoxyphenyl)sulfonylamino]-4-methylpentanoic acid (CID 22644980) is 2-[(4-but-2-ynoxyphenyl)sulfonylamino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[(4-but-2-ynoxyphenyl)sulfonylamino]-4-methylpentanoic acid?
The canonical SMILES for 2-[(4-but-2-ynoxyphenyl)sulfonylamino]-4-methylpentanoic acid is CC#CCOc1ccc(S(=O)(=O)NC(CC(C)C)C(=O)O)cc1.
What is the InChIKey of 2-[(4-but-2-ynoxyphenyl)sulfonylamino]-4-methylpentanoic acid?
The InChIKey is ZWLPRTLYHPUXBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO5S/c1-4-5-10-22-13-6-8-14(9-7-13)23(20,21)17-15(16(18)19)11-12(2)3/h6-9,12,15,17H,10-11H2,1-3H3,(H,18,19).
What are the key properties of 2-[(4-but-2-ynoxyphenyl)sulfonylamino]-4-methylpentanoic acid?
2-[(4-but-2-ynoxyphenyl)sulfonylamino]-4-methylpentanoic acid has a molecular weight of 339.41 g/mol, XLogP of 1.87, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-but-2-ynoxyphenyl)sulfonylamino]-4-methylpentanoic acid is sourced from PubChem (CID 22644980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).