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

C22H29NO6S — CID 57195333

IUPAC[(2R)-2-hydroxy-4-phenylbutyl] 4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]benzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@H](O)CCc2ccccc2)cc1NC(=O)OC(C)(C)C
InChIInChI=1S/C22H29NO6S/c1-16-10-13-19(14-20(16)23-21(25)29-22(2,3)4)30(26,27)28-15-18(24)12-11-17-8-6-5-7-9-17/h5-10,13-14,18,24H,11-12,15H2,1-4H3,(H,23,25)/t18-/m1/s1
InChIKeyMUOZJPMQUZIGKT-GOSISDBHSA-N
MW435.54 g/mol
LogP4.04
Rot. Bonds8

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

[(2R)-2-hydroxy-4-phenylbutyl] 4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]benzenesulfonate (PubChem CID 57195333) has the molecular formula C22H29NO6S and a molecular weight of 435.54 g/mol. Its IUPAC name is [(2R)-2-hydroxy-4-phenylbutyl] 4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]benzenesulfonate.

Molecular Properties

Compound Name[(2R)-2-hydroxy-4-phenylbutyl] 4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]benzenesulfonate
PubChem CID57195333
Molecular FormulaC22H29NO6S
Molecular Weight435.54 g/mol
Exact Mass435.17
IUPAC Name[(2R)-2-hydroxy-4-phenylbutyl] 4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]benzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@H](O)CCc2ccccc2)cc1NC(=O)OC(C)(C)C
InChIInChI=1S/C22H29NO6S/c1-16-10-13-19(14-20(16)23-21(25)29-22(2,3)4)30(26,27)28-15-18(24)12-11-17-8-6-5-7-9-17/h5-10,13-14,18,24H,11-12,15H2,1-4H3,(H,23,25)/t18-/m1/s1
InChIKeyMUOZJPMQUZIGKT-GOSISDBHSA-N
XLogP4.04
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 ≤ 54.04
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)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] 4-methylbenzenesulfonate
CID 10246973
[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl] 4-methylbenzenesulfonate
CID 23388509
tert-butyl N-(2,5-dimethylphenyl)carbamate
CID 4935481
tert-butyl N-(2-hydroxy-5-phenylpentyl)carbamate
CID 90776674
4-[4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]butanoic acid
CID 117108437
3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoic acid
CID 71245585
tert-butyl N-[(2S)-1-(tert-butylamino)-1-oxo-4-phenylbutan-2-yl]carbamate
CID 90371301
tert-butyl N-[5-(4-aminobutan-2-yl)-2-methylphenyl]carbamate
CID 115113575
tert-butyl N-[2-(1-hydroxy-3-phenylpropoxy)ethyl]carbamate
CID 71219268
tert-butyl N-[5-(isocyanatomethyl)-2-methylphenyl]carbamate
CID 117114762
tert-butyl N-[1-(4-chlorophenyl)sulfonyl-3-phenylpropyl]carbamate
CID 101458500
tert-butyl N-[(2S)-1-oxo-1-(2-phenylethylamino)propan-2-yl]carbamate
CID 14136105

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-hydroxy-4-phenylbutyl] 4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]benzenesulfonate?
The IUPAC name of [(2R)-2-hydroxy-4-phenylbutyl] 4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]benzenesulfonate (CID 57195333) is [(2R)-2-hydroxy-4-phenylbutyl] 4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]benzenesulfonate.
What is the SMILES notation for [(2R)-2-hydroxy-4-phenylbutyl] 4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]benzenesulfonate?
The canonical SMILES for [(2R)-2-hydroxy-4-phenylbutyl] 4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]benzenesulfonate is Cc1ccc(S(=O)(=O)OC[C@H](O)CCc2ccccc2)cc1NC(=O)OC(C)(C)C.
What is the InChIKey of [(2R)-2-hydroxy-4-phenylbutyl] 4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]benzenesulfonate?
The InChIKey is MUOZJPMQUZIGKT-GOSISDBHSA-N. The full InChI is InChI=1S/C22H29NO6S/c1-16-10-13-19(14-20(16)23-21(25)29-22(2,3)4)30(26,27)28-15-18(24)12-11-17-8-6-5-7-9-17/h5-10,13-14,18,24H,11-12,15H2,1-4H3,(H,23,25)/t18-/m1/s1.
What are the key properties of [(2R)-2-hydroxy-4-phenylbutyl] 4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]benzenesulfonate?
[(2R)-2-hydroxy-4-phenylbutyl] 4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]benzenesulfonate has a molecular weight of 435.54 g/mol, XLogP of 4.04, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-hydroxy-4-phenylbutyl] 4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]benzenesulfonate is sourced from PubChem (CID 57195333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).