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

C22H29NO6S — CID 23388509

IUPAC[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC(O)C(Cc2ccccc2)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C22H29NO6S/c1-16-10-12-18(13-11-16)30(26,27)28-15-20(24)19(14-17-8-6-5-7-9-17)23-21(25)29-22(2,3)4/h5-13,19-20,24H,14-15H2,1-4H3,(H,23,25)
InChIKeyJKLDKUCAUJUSAY-UHFFFAOYSA-N
MW435.54 g/mol
LogP3.20
Rot. Bonds8

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

[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl] 4-methylbenzenesulfonate (PubChem CID 23388509) has the molecular formula C22H29NO6S and a molecular weight of 435.54 g/mol. Its IUPAC name is [2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl] 4-methylbenzenesulfonate
PubChem CID23388509
Molecular FormulaC22H29NO6S
Molecular Weight435.54 g/mol
Exact Mass435.17
IUPAC Name[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC(O)C(Cc2ccccc2)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C22H29NO6S/c1-16-10-12-18(13-11-16)30(26,27)28-15-20(24)19(14-17-8-6-5-7-9-17)23-21(25)29-22(2,3)4/h5-13,19-20,24H,14-15H2,1-4H3,(H,23,25)
InChIKeyJKLDKUCAUJUSAY-UHFFFAOYSA-N
XLogP3.20
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.54
LogP ≤ 53.20
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

[(2S,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl] methanesulfonate
CID 139887294
[2-(4-methylphenyl)sulfonyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl] acetate
CID 139854739
[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] 4-methylbenzenesulfonate
CID 14476731
tert-butyl N-[(2S)-3-hydroxy-4-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
CID 59412309
tert-butyl (2R)-2-benzyl-3-(4-methylphenyl)sulfonyloxypropanoate
CID 87909464
(3S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoic acid
CID 170895505
[(2R,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-methylsulfonylphenyl)propyl] 4-methylbenzenesulfonate
CID 42631465
[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl] benzoate
CID 139815176
2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl 4-methylbenzenesulfonate
CID 23245179
tert-butyl N-[(2S,3S)-3-hydroxy-4-[(2S,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]sulfanyl-1-phenylbutan-2-yl]carbamate
CID 15454052
tert-butyl N-[(2R,3R)-3-hydroxy-4-nitro-1-phenylbutan-2-yl]carbamate
CID 86755418
[(2S,3S)-3-hydroxy-4-[[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]-methylamino]-1-phenylbutan-2-yl]carbamic acid
CID 70052352

Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl] 4-methylbenzenesulfonate?
The IUPAC name of [2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl] 4-methylbenzenesulfonate (CID 23388509) is [2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl] 4-methylbenzenesulfonate?
The canonical SMILES for [2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC(O)C(Cc2ccccc2)NC(=O)OC(C)(C)C)cc1.
What is the InChIKey of [2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl] 4-methylbenzenesulfonate?
The InChIKey is JKLDKUCAUJUSAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO6S/c1-16-10-12-18(13-11-16)30(26,27)28-15-20(24)19(14-17-8-6-5-7-9-17)23-21(25)29-22(2,3)4/h5-13,19-20,24H,14-15H2,1-4H3,(H,23,25).
What are the key properties of [2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl] 4-methylbenzenesulfonate?
[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl] 4-methylbenzenesulfonate has a molecular weight of 435.54 g/mol, XLogP of 3.20, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 23388509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).