[(2S)-2-hydroxy-3-(phenylmethoxycarbonylamino)propyl] 4-methylbenzenesulfonate

C18H21NO6S — CID 11245935

IUPAC[(2S)-2-hydroxy-3-(phenylmethoxycarbonylamino)propyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@@H](O)CNC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C18H21NO6S/c1-14-7-9-17(10-8-14)26(22,23)25-13-16(20)11-19-18(21)24-12-15-5-3-2-4-6-15/h2-10,16,20H,11-13H2,1H3,(H,19,21)/t16-/m0/s1
InChIKeyOFCUCDOZWMYENZ-INIZCTEOSA-N
MW379.43 g/mol
LogP1.99
Rot. Bonds8

About [(2S)-2-hydroxy-3-(phenylmethoxycarbonylamino)propyl] 4-methylbenzenesulfonate

[(2S)-2-hydroxy-3-(phenylmethoxycarbonylamino)propyl] 4-methylbenzenesulfonate (PubChem CID 11245935) has the molecular formula C18H21NO6S and a molecular weight of 379.43 g/mol. Its IUPAC name is [(2S)-2-hydroxy-3-(phenylmethoxycarbonylamino)propyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2S)-2-hydroxy-3-(phenylmethoxycarbonylamino)propyl] 4-methylbenzenesulfonate
PubChem CID11245935
Molecular FormulaC18H21NO6S
Molecular Weight379.43 g/mol
Exact Mass379.11
IUPAC Name[(2S)-2-hydroxy-3-(phenylmethoxycarbonylamino)propyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@@H](O)CNC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C18H21NO6S/c1-14-7-9-17(10-8-14)26(22,23)25-13-16(20)11-19-18(21)24-12-15-5-3-2-4-6-15/h2-10,16,20H,11-13H2,1H3,(H,19,21)/t16-/m0/s1
InChIKeyOFCUCDOZWMYENZ-INIZCTEOSA-N
XLogP1.99
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.43
LogP ≤ 51.99
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-amino-3-oxo-3-(phenylmethoxycarbonylamino)propyl] 4-methylbenzenesulfonate
CID 88739208
benzyl (2S)-2-amino-3-(4-methylphenyl)sulfonyloxypropanoate
CID 137363706
[(2S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] 4-methylbenzenesulfonate
CID 10246973
2-[2-(phenylmethoxycarbonylamino)ethoxy]ethyl 4-methylbenzenesulfonate
CID 118796849
benzyl N-[(2R)-2-hydroxy-3-phenoxypropyl]carbamate
CID 102235547
[(2S)-2-hydroxy-4-phenylbutyl] 4-methylbenzenesulfonate;(2S)-4-phenylbutane-1,2-diol
CID 159018865
[(2R)-3-[(2R)-1-chloro-3-phenylmethoxypropan-2-yl]oxy-2-hydroxypropyl] 4-methylbenzenesulfonate
CID 87551567
benzyl N-[(1S)-1-(4-methylphenyl)sulfonylethyl]carbamate
CID 1472747
3-aminopropanoic acid;benzyl 4-methylbenzenesulfonate
CID 162108927
ethyl 2-[3-(4-methylphenyl)sulfonyloxyphenyl]-3-(phenylmethoxycarbonylamino)propanoate
CID 87296983
[3-benzamido-2-(4-methylphenyl)sulfonyloxypropyl] 4-methylbenzenesulfonate
CID 10907265
[3-(3-benzyl-2-phenylmethoxyphenyl)-2-hydroxypropyl] 4-methylbenzenesulfonate
CID 86599063

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-hydroxy-3-(phenylmethoxycarbonylamino)propyl] 4-methylbenzenesulfonate?
The IUPAC name of [(2S)-2-hydroxy-3-(phenylmethoxycarbonylamino)propyl] 4-methylbenzenesulfonate (CID 11245935) is [(2S)-2-hydroxy-3-(phenylmethoxycarbonylamino)propyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(2S)-2-hydroxy-3-(phenylmethoxycarbonylamino)propyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(2S)-2-hydroxy-3-(phenylmethoxycarbonylamino)propyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC[C@@H](O)CNC(=O)OCc2ccccc2)cc1.
What is the InChIKey of [(2S)-2-hydroxy-3-(phenylmethoxycarbonylamino)propyl] 4-methylbenzenesulfonate?
The InChIKey is OFCUCDOZWMYENZ-INIZCTEOSA-N. The full InChI is InChI=1S/C18H21NO6S/c1-14-7-9-17(10-8-14)26(22,23)25-13-16(20)11-19-18(21)24-12-15-5-3-2-4-6-15/h2-10,16,20H,11-13H2,1H3,(H,19,21)/t16-/m0/s1.
What are the key properties of [(2S)-2-hydroxy-3-(phenylmethoxycarbonylamino)propyl] 4-methylbenzenesulfonate?
[(2S)-2-hydroxy-3-(phenylmethoxycarbonylamino)propyl] 4-methylbenzenesulfonate has a molecular weight of 379.43 g/mol, XLogP of 1.99, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-hydroxy-3-(phenylmethoxycarbonylamino)propyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 11245935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).