[(2S,3S)-3-hydroxy-3-phenyl-2-(phenylmethoxycarbonylamino)propyl] methanesulfonate

C18H21NO6S — CID 11825041

IUPAC[(2S,3S)-3-hydroxy-3-phenyl-2-(phenylmethoxycarbonylamino)propyl] methanesulfonate
SMILESCS(=O)(=O)OC[C@H](NC(=O)OCc1ccccc1)[C@@H](O)c1ccccc1
InChIInChI=1S/C18H21NO6S/c1-26(22,23)25-13-16(17(20)15-10-6-3-7-11-15)19-18(21)24-12-14-8-4-2-5-9-14/h2-11,16-17,20H,12-13H2,1H3,(H,19,21)/t16-,17-/m0/s1
InChIKeyNDTXGPIYRFHRHJ-IRXDYDNUSA-N
MW379.43 g/mol
LogP1.99
Rot. Bonds8

About [(2S,3S)-3-hydroxy-3-phenyl-2-(phenylmethoxycarbonylamino)propyl] methanesulfonate

[(2S,3S)-3-hydroxy-3-phenyl-2-(phenylmethoxycarbonylamino)propyl] methanesulfonate (PubChem CID 11825041) has the molecular formula C18H21NO6S and a molecular weight of 379.43 g/mol. Its IUPAC name is [(2S,3S)-3-hydroxy-3-phenyl-2-(phenylmethoxycarbonylamino)propyl] methanesulfonate.

Molecular Properties

Compound Name[(2S,3S)-3-hydroxy-3-phenyl-2-(phenylmethoxycarbonylamino)propyl] methanesulfonate
PubChem CID11825041
Molecular FormulaC18H21NO6S
Molecular Weight379.43 g/mol
Exact Mass379.11
IUPAC Name[(2S,3S)-3-hydroxy-3-phenyl-2-(phenylmethoxycarbonylamino)propyl] methanesulfonate
SMILESCS(=O)(=O)OC[C@H](NC(=O)OCc1ccccc1)[C@@H](O)c1ccccc1
InChIInChI=1S/C18H21NO6S/c1-26(22,23)25-13-16(17(20)15-10-6-3-7-11-15)19-18(21)24-12-14-8-4-2-5-9-14/h2-11,16-17,20H,12-13H2,1H3,(H,19,21)/t16-,17-/m0/s1
InChIKeyNDTXGPIYRFHRHJ-IRXDYDNUSA-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

[(2R)-2-phenyl-2-(phenylmethoxycarbonylamino)ethyl] methanesulfonate
CID 142462159
[3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)butyl] methanesulfonate
CID 18316337
[(2R,3R)-3-(3-chloro-4-cyclopropyloxyphenyl)-3-hydroxy-2-(phenylmethoxycarbonylamino)propyl] methanesulfonate
CID 118058117
[(2R,3R)-3-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-hydroxy-2-(phenylmethoxycarbonylamino)propyl] methanesulfonate
CID 122470712
benzyl N-[(1S,2S)-3-[bis(1-hydroxyethyl)amino]-1-hydroxy-1-phenylpropan-2-yl]carbamate
CID 57062651
[(2S)-2-(phenylmethoxycarbonylamino)pentyl] methanesulfonate
CID 129302825
[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentyl] methanesulfonate
CID 10664127
benzyl N-[1,6-dihydroxy-1,4-diphenyl-5-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate
CID 22905759
methyl (2S,3S)-3-hydroxy-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 100937559
benzyl N-[(1S,2R)-1-hydroxy-3-oxo-1-phenylbutan-2-yl]carbamate
CID 134974281
(2S,3S)-3-hydroxy-3-phenyl-2-(phenylmethoxycarbonylamino)propanoic acid
CID 101062090
benzyl N-[(2S)-1-[[(1S,2S)-1,3-dihydroxy-1-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 15514013

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-3-hydroxy-3-phenyl-2-(phenylmethoxycarbonylamino)propyl] methanesulfonate?
The IUPAC name of [(2S,3S)-3-hydroxy-3-phenyl-2-(phenylmethoxycarbonylamino)propyl] methanesulfonate (CID 11825041) is [(2S,3S)-3-hydroxy-3-phenyl-2-(phenylmethoxycarbonylamino)propyl] methanesulfonate.
What is the SMILES notation for [(2S,3S)-3-hydroxy-3-phenyl-2-(phenylmethoxycarbonylamino)propyl] methanesulfonate?
The canonical SMILES for [(2S,3S)-3-hydroxy-3-phenyl-2-(phenylmethoxycarbonylamino)propyl] methanesulfonate is CS(=O)(=O)OC[C@H](NC(=O)OCc1ccccc1)[C@@H](O)c1ccccc1.
What is the InChIKey of [(2S,3S)-3-hydroxy-3-phenyl-2-(phenylmethoxycarbonylamino)propyl] methanesulfonate?
The InChIKey is NDTXGPIYRFHRHJ-IRXDYDNUSA-N. The full InChI is InChI=1S/C18H21NO6S/c1-26(22,23)25-13-16(17(20)15-10-6-3-7-11-15)19-18(21)24-12-14-8-4-2-5-9-14/h2-11,16-17,20H,12-13H2,1H3,(H,19,21)/t16-,17-/m0/s1.
What are the key properties of [(2S,3S)-3-hydroxy-3-phenyl-2-(phenylmethoxycarbonylamino)propyl] methanesulfonate?
[(2S,3S)-3-hydroxy-3-phenyl-2-(phenylmethoxycarbonylamino)propyl] methanesulfonate 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,3S)-3-hydroxy-3-phenyl-2-(phenylmethoxycarbonylamino)propyl] methanesulfonate is sourced from PubChem (CID 11825041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).