6-[(4-methylphenyl)sulfonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid

C18H28N2O6S — CID 3239133

IUPAC6-[(4-methylphenyl)sulfonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
SMILESCc1ccc(S(=O)(=O)NCCCCC(NC(=O)OC(C)(C)C)C(=O)O)cc1
InChIInChI=1S/C18H28N2O6S/c1-13-8-10-14(11-9-13)27(24,25)19-12-6-5-7-15(16(21)22)20-17(23)26-18(2,3)4/h8-11,15,19H,5-7,12H2,1-4H3,(H,20,23)(H,21,22)
InChIKeyHSTSERPPSSLPFN-UHFFFAOYSA-N
MW400.50 g/mol
LogP2.42
Rot. Bonds9

About 6-[(4-methylphenyl)sulfonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid

6-[(4-methylphenyl)sulfonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid (PubChem CID 3239133) has the molecular formula C18H28N2O6S and a molecular weight of 400.50 g/mol. Its IUPAC name is 6-[(4-methylphenyl)sulfonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid.

Molecular Properties

Compound Name6-[(4-methylphenyl)sulfonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
PubChem CID3239133
Molecular FormulaC18H28N2O6S
Molecular Weight400.50 g/mol
Exact Mass400.17
IUPAC Name6-[(4-methylphenyl)sulfonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
SMILESCc1ccc(S(=O)(=O)NCCCCC(NC(=O)OC(C)(C)C)C(=O)O)cc1
InChIInChI=1S/C18H28N2O6S/c1-13-8-10-14(11-9-13)27(24,25)19-12-6-5-7-15(16(21)22)20-17(23)26-18(2,3)4/h8-11,15,19H,5-7,12H2,1-4H3,(H,20,23)(H,21,22)
InChIKeyHSTSERPPSSLPFN-UHFFFAOYSA-N
XLogP2.42
TPSA121.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 52.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(4-methylphenyl)sulfonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?
The IUPAC name of 6-[(4-methylphenyl)sulfonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid (CID 3239133) is 6-[(4-methylphenyl)sulfonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid.
What is the SMILES notation for 6-[(4-methylphenyl)sulfonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?
The canonical SMILES for 6-[(4-methylphenyl)sulfonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid is Cc1ccc(S(=O)(=O)NCCCCC(NC(=O)OC(C)(C)C)C(=O)O)cc1.
What is the InChIKey of 6-[(4-methylphenyl)sulfonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?
The InChIKey is HSTSERPPSSLPFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O6S/c1-13-8-10-14(11-9-13)27(24,25)19-12-6-5-7-15(16(21)22)20-17(23)26-18(2,3)4/h8-11,15,19H,5-7,12H2,1-4H3,(H,20,23)(H,21,22).
What are the key properties of 6-[(4-methylphenyl)sulfonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?
6-[(4-methylphenyl)sulfonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid has a molecular weight of 400.50 g/mol, XLogP of 2.42, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-methylphenyl)sulfonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid is sourced from PubChem (CID 3239133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).