2-[[2-[(4-methylcyclohexyl)sulfamoyl]acetyl]amino]-3-phenylpropanoic acid

C18H26N2O5S — CID 119165753

IUPAC2-[[2-[(4-methylcyclohexyl)sulfamoyl]acetyl]amino]-3-phenylpropanoic acid
SMILESCC1CCC(NS(=O)(=O)CC(=O)NC(Cc2ccccc2)C(=O)O)CC1
InChIInChI=1S/C18H26N2O5S/c1-13-7-9-15(10-8-13)20-26(24,25)12-17(21)19-16(18(22)23)11-14-5-3-2-4-6-14/h2-6,13,15-16,20H,7-12H2,1H3,(H,19,21)(H,22,23)
InChIKeyJYEMCVGWIMDQCH-UHFFFAOYSA-N
MW382.48 g/mol
LogP1.30
Rot. Bonds8

About 2-[[2-[(4-methylcyclohexyl)sulfamoyl]acetyl]amino]-3-phenylpropanoic acid

2-[[2-[(4-methylcyclohexyl)sulfamoyl]acetyl]amino]-3-phenylpropanoic acid (PubChem CID 119165753) has the molecular formula C18H26N2O5S and a molecular weight of 382.48 g/mol. Its IUPAC name is 2-[[2-[(4-methylcyclohexyl)sulfamoyl]acetyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[[2-[(4-methylcyclohexyl)sulfamoyl]acetyl]amino]-3-phenylpropanoic acid
PubChem CID119165753
Molecular FormulaC18H26N2O5S
Molecular Weight382.48 g/mol
Exact Mass382.16
IUPAC Name2-[[2-[(4-methylcyclohexyl)sulfamoyl]acetyl]amino]-3-phenylpropanoic acid
SMILESCC1CCC(NS(=O)(=O)CC(=O)NC(Cc2ccccc2)C(=O)O)CC1
InChIInChI=1S/C18H26N2O5S/c1-13-7-9-15(10-8-13)20-26(24,25)12-17(21)19-16(18(22)23)11-14-5-3-2-4-6-14/h2-6,13,15-16,20H,7-12H2,1H3,(H,19,21)(H,22,23)
InChIKeyJYEMCVGWIMDQCH-UHFFFAOYSA-N
XLogP1.30
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.48
LogP ≤ 51.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[(4-methylcyclohexyl)methylamino]-3-phenylpropanoic acid
CID 99779349
(2S)-2-[(2-methoxy-2-oxoethyl)sulfonylamino]-3-phenylpropanoic acid
CID 61359341
2-[(2-cyclopentylacetyl)amino]-3-phenylpropanoic acid
CID 16772049
(2S)-2-[(2-pentoxyacetyl)amino]-3-phenylpropanoic acid
CID 119366667
N-cyclopropyl-2-(ethylsulfonylamino)-3-phenylpropanamide
CID 51107382
2-[2-fluoro-4-[[2-[(4-methylcyclohexyl)sulfamoyl]acetyl]amino]phenyl]acetic acid
CID 122109939
2-[(2-methoxyacetyl)amino]-3-phenylpropanoic acid
CID 16774532
2-[(2-formamidoacetyl)amino]-3-phenylpropanoic acid
CID 86010429
(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-(propanoylamino)propanoyl]amino]propanoic acid
CID 11451475
3-phenyl-2-(undecanoylamino)propanoic acid
CID 71318408
(2R)-2-(dodecanoylamino)-3-phenylpropanoic acid
CID 10936951
(2S)-2-(nonadecanoylamino)-3-phenylpropanoic acid
CID 171116992

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(4-methylcyclohexyl)sulfamoyl]acetyl]amino]-3-phenylpropanoic acid?
The IUPAC name of 2-[[2-[(4-methylcyclohexyl)sulfamoyl]acetyl]amino]-3-phenylpropanoic acid (CID 119165753) is 2-[[2-[(4-methylcyclohexyl)sulfamoyl]acetyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[[2-[(4-methylcyclohexyl)sulfamoyl]acetyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for 2-[[2-[(4-methylcyclohexyl)sulfamoyl]acetyl]amino]-3-phenylpropanoic acid is CC1CCC(NS(=O)(=O)CC(=O)NC(Cc2ccccc2)C(=O)O)CC1.
What is the InChIKey of 2-[[2-[(4-methylcyclohexyl)sulfamoyl]acetyl]amino]-3-phenylpropanoic acid?
The InChIKey is JYEMCVGWIMDQCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O5S/c1-13-7-9-15(10-8-13)20-26(24,25)12-17(21)19-16(18(22)23)11-14-5-3-2-4-6-14/h2-6,13,15-16,20H,7-12H2,1H3,(H,19,21)(H,22,23).
What are the key properties of 2-[[2-[(4-methylcyclohexyl)sulfamoyl]acetyl]amino]-3-phenylpropanoic acid?
2-[[2-[(4-methylcyclohexyl)sulfamoyl]acetyl]amino]-3-phenylpropanoic acid has a molecular weight of 382.48 g/mol, XLogP of 1.30, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(4-methylcyclohexyl)sulfamoyl]acetyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 119165753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).