[4-[1-hydroxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl] 2,4,6-tri(propan-2-yl)benzenesulfonate

C29H43NO6S — CID 87401683

IUPAC[4-[1-hydroxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl] 2,4,6-tri(propan-2-yl)benzenesulfonate
SMILESCC(C)c1cc(C(C)C)c(S(=O)(=O)Oc2ccc(C(O)CN(C)C(=O)OC(C)(C)C)cc2)c(C(C)C)c1
InChIInChI=1S/C29H43NO6S/c1-18(2)22-15-24(19(3)4)27(25(16-22)20(5)6)37(33,34)36-23-13-11-21(12-14-23)26(31)17-30(10)28(32)35-29(7,8)9/h11-16,18-20,26,31H,17H2,1-10H3
InChIKeyDXPDFERBIGIGFH-UHFFFAOYSA-N
MW533.73 g/mol
LogP6.72
Rot. Bonds9

About [4-[1-hydroxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl] 2,4,6-tri(propan-2-yl)benzenesulfonate

[4-[1-hydroxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl] 2,4,6-tri(propan-2-yl)benzenesulfonate (PubChem CID 87401683) has the molecular formula C29H43NO6S and a molecular weight of 533.73 g/mol. Its IUPAC name is [4-[1-hydroxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl] 2,4,6-tri(propan-2-yl)benzenesulfonate.

Molecular Properties

Compound Name[4-[1-hydroxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl] 2,4,6-tri(propan-2-yl)benzenesulfonate
PubChem CID87401683
Molecular FormulaC29H43NO6S
Molecular Weight533.73 g/mol
Exact Mass533.28
IUPAC Name[4-[1-hydroxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl] 2,4,6-tri(propan-2-yl)benzenesulfonate
SMILESCC(C)c1cc(C(C)C)c(S(=O)(=O)Oc2ccc(C(O)CN(C)C(=O)OC(C)(C)C)cc2)c(C(C)C)c1
InChIInChI=1S/C29H43NO6S/c1-18(2)22-15-24(19(3)4)27(25(16-22)20(5)6)37(33,34)36-23-13-11-21(12-14-23)26(31)17-30(10)28(32)35-29(7,8)9/h11-16,18-20,26,31H,17H2,1-10H3
InChIKeyDXPDFERBIGIGFH-UHFFFAOYSA-N
XLogP6.72
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.73
LogP ≤ 56.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[1-hydroxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl] 2,4,6-tri(propan-2-yl)benzenesulfonate?
The IUPAC name of [4-[1-hydroxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl] 2,4,6-tri(propan-2-yl)benzenesulfonate (CID 87401683) is [4-[1-hydroxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl] 2,4,6-tri(propan-2-yl)benzenesulfonate.
What is the SMILES notation for [4-[1-hydroxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl] 2,4,6-tri(propan-2-yl)benzenesulfonate?
The canonical SMILES for [4-[1-hydroxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl] 2,4,6-tri(propan-2-yl)benzenesulfonate is CC(C)c1cc(C(C)C)c(S(=O)(=O)Oc2ccc(C(O)CN(C)C(=O)OC(C)(C)C)cc2)c(C(C)C)c1.
What is the InChIKey of [4-[1-hydroxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl] 2,4,6-tri(propan-2-yl)benzenesulfonate?
The InChIKey is DXPDFERBIGIGFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H43NO6S/c1-18(2)22-15-24(19(3)4)27(25(16-22)20(5)6)37(33,34)36-23-13-11-21(12-14-23)26(31)17-30(10)28(32)35-29(7,8)9/h11-16,18-20,26,31H,17H2,1-10H3.
What are the key properties of [4-[1-hydroxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl] 2,4,6-tri(propan-2-yl)benzenesulfonate?
[4-[1-hydroxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl] 2,4,6-tri(propan-2-yl)benzenesulfonate has a molecular weight of 533.73 g/mol, XLogP of 6.72, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-hydroxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl] 2,4,6-tri(propan-2-yl)benzenesulfonate is sourced from PubChem (CID 87401683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).