[3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl] benzenesulfonate

C21H27NO6S — CID 139815169

IUPAC[3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl] benzenesulfonate
SMILESCC(C)(C)OC(=O)NC(c1ccccc1)C(O)CCOS(=O)(=O)c1ccccc1
InChIInChI=1S/C21H27NO6S/c1-21(2,3)28-20(24)22-19(16-10-6-4-7-11-16)18(23)14-15-27-29(25,26)17-12-8-5-9-13-17/h4-13,18-19,23H,14-15H2,1-3H3,(H,22,24)
InChIKeyGYNKHSKGPDGGOI-UHFFFAOYSA-N
MW421.52 g/mol
LogP3.41
Rot. Bonds8

About [3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl] benzenesulfonate

[3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl] benzenesulfonate (PubChem CID 139815169) has the molecular formula C21H27NO6S and a molecular weight of 421.52 g/mol. Its IUPAC name is [3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl] benzenesulfonate.

Molecular Properties

Compound Name[3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl] benzenesulfonate
PubChem CID139815169
Molecular FormulaC21H27NO6S
Molecular Weight421.52 g/mol
Exact Mass421.16
IUPAC Name[3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl] benzenesulfonate
SMILESCC(C)(C)OC(=O)NC(c1ccccc1)C(O)CCOS(=O)(=O)c1ccccc1
InChIInChI=1S/C21H27NO6S/c1-21(2,3)28-20(24)22-19(16-10-6-4-7-11-16)18(23)14-15-27-29(25,26)17-12-8-5-9-13-17/h4-13,18-19,23H,14-15H2,1-3H3,(H,22,24)
InChIKeyGYNKHSKGPDGGOI-UHFFFAOYSA-N
XLogP3.41
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.52
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(1S,2S)-3-(benzenesulfonyl)-2-hydroxy-1-phenylpropyl]carbamate
CID 11069210
[3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl] benzoate
CID 139815130
tert-butyl N-[(1S,2S)-2-hydroxy-1-phenylhex-5-enyl]carbamate
CID 45073699
tert-butyl N-[2,3-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1,4-diphenylbutyl]carbamate
CID 15294700
methyl (3R,4S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoate
CID 56636219
[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl] methanesulfonate
CID 86652874
tert-butyl N-(2-amino-2-hydroxy-1-phenylethyl)carbamate
CID 20805642
(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 7010686
tert-butyl N-(2-ethyl-1-phenylbutyl)carbamate
CID 18378512
2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
CID 56828048
tert-butyl N-[(1R,2R)-2-amino-1-phenylpropyl]carbamate
CID 102077726
tert-butyl N-[(1R,2R)-2-nitro-1-phenylpropyl]carbamate
CID 102077718

Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl] benzenesulfonate?
The IUPAC name of [3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl] benzenesulfonate (CID 139815169) is [3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl] benzenesulfonate.
What is the SMILES notation for [3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl] benzenesulfonate?
The canonical SMILES for [3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl] benzenesulfonate is CC(C)(C)OC(=O)NC(c1ccccc1)C(O)CCOS(=O)(=O)c1ccccc1.
What is the InChIKey of [3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl] benzenesulfonate?
The InChIKey is GYNKHSKGPDGGOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO6S/c1-21(2,3)28-20(24)22-19(16-10-6-4-7-11-16)18(23)14-15-27-29(25,26)17-12-8-5-9-13-17/h4-13,18-19,23H,14-15H2,1-3H3,(H,22,24).
What are the key properties of [3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl] benzenesulfonate?
[3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl] benzenesulfonate has a molecular weight of 421.52 g/mol, XLogP of 3.41, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl] benzenesulfonate is sourced from PubChem (CID 139815169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).