[(1S)-1-[(4S,5R)-5-[(1S)-2-hydroxy-1-(phenylmethoxycarbonylamino)ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl] methanesulfonate

C18H27NO8S — CID 56926125

IUPAC[(1S)-1-[(4S,5R)-5-[(1S)-2-hydroxy-1-(phenylmethoxycarbonylamino)ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl] methanesulfonate
SMILESC[C@H](OS(C)(=O)=O)[C@H]1OC(C)(C)O[C@@H]1[C@H](CO)NC(=O)OCc1ccccc1
InChIInChI=1S/C18H27NO8S/c1-12(27-28(4,22)23)15-16(26-18(2,3)25-15)14(10-20)19-17(21)24-11-13-8-6-5-7-9-13/h5-9,12,14-16,20H,10-11H2,1-4H3,(H,19,21)/t12-,14-,15+,16+/m0/s1
InChIKeyCRUKCVGSDGHYEV-ARLBYUKCSA-N
MW417.48 g/mol
LogP1.16
Rot. Bonds8

About [(1S)-1-[(4S,5R)-5-[(1S)-2-hydroxy-1-(phenylmethoxycarbonylamino)ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl] methanesulfonate

[(1S)-1-[(4S,5R)-5-[(1S)-2-hydroxy-1-(phenylmethoxycarbonylamino)ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl] methanesulfonate (PubChem CID 56926125) has the molecular formula C18H27NO8S and a molecular weight of 417.48 g/mol. Its IUPAC name is [(1S)-1-[(4S,5R)-5-[(1S)-2-hydroxy-1-(phenylmethoxycarbonylamino)ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl] methanesulfonate.

Molecular Properties

Compound Name[(1S)-1-[(4S,5R)-5-[(1S)-2-hydroxy-1-(phenylmethoxycarbonylamino)ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl] methanesulfonate
PubChem CID56926125
Molecular FormulaC18H27NO8S
Molecular Weight417.48 g/mol
Exact Mass417.15
IUPAC Name[(1S)-1-[(4S,5R)-5-[(1S)-2-hydroxy-1-(phenylmethoxycarbonylamino)ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl] methanesulfonate
SMILESC[C@H](OS(C)(=O)=O)[C@H]1OC(C)(C)O[C@@H]1[C@H](CO)NC(=O)OCc1ccccc1
InChIInChI=1S/C18H27NO8S/c1-12(27-28(4,22)23)15-16(26-18(2,3)25-15)14(10-20)19-17(21)24-11-13-8-6-5-7-9-13/h5-9,12,14-16,20H,10-11H2,1-4H3,(H,19,21)/t12-,14-,15+,16+/m0/s1
InChIKeyCRUKCVGSDGHYEV-ARLBYUKCSA-N
XLogP1.16
TPSA120.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.48
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(1S)-1-[(4S,5R)-5-[(1S)-2-hydroxy-1-(phenylmethoxycarbonylamino)ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl] methanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamate
CID 10957958
benzyl N-[(2S,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamate
CID 13474486
Methyl 2-{[(benzyloxy)carbonyl]amino}-2,3,6-trideoxyhexopyranoside
CID 8184016
Benzyl ((3aS,4R,6S,6aR)-6-hydroxy-2,2-dimethyltetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl)carbamate
CID 12096654
2-{[(Benzyloxy)carbonyl]amino}-2-Deoxy-Beta-D-Glucopyranose
CID 13474484
benzyl N-[[(2S,3R,4R,5R)-3,4,5-trihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]methyl]carbamate
CID 452502
[(2R,3S,4R,5R)-3,4-diacetyloxy-6-hydroxy-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl acetate
CID 49873690
CarbaMicacid,N-[(3aS,4R,6S,6aR)-tetrahydro-6-hydroxy-2,2-diMethyl-4H-cyclopenta-1,3-dioxol-4-yl]-,phenylMethyl ester
CID 21035776
Qoxhtlnmumpkik-rhqzkxfesa-
CID 23258772
benzyl N-[(2R,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamate
CID 6409684
benzyl N-[[(4R,5S)-2,2-dimethyl-5-[(2R)-oxiran-2-yl]-1,3-dioxolan-4-yl]methyl]carbamate
CID 53247850
[(4R,5S)-6-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylmethoxyhexyl] methanesulfonate
CID 54598006

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[(4S,5R)-5-[(1S)-2-hydroxy-1-(phenylmethoxycarbonylamino)ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl] methanesulfonate?
The IUPAC name of [(1S)-1-[(4S,5R)-5-[(1S)-2-hydroxy-1-(phenylmethoxycarbonylamino)ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl] methanesulfonate (CID 56926125) is [(1S)-1-[(4S,5R)-5-[(1S)-2-hydroxy-1-(phenylmethoxycarbonylamino)ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl] methanesulfonate.
What is the SMILES notation for [(1S)-1-[(4S,5R)-5-[(1S)-2-hydroxy-1-(phenylmethoxycarbonylamino)ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl] methanesulfonate?
The canonical SMILES for [(1S)-1-[(4S,5R)-5-[(1S)-2-hydroxy-1-(phenylmethoxycarbonylamino)ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl] methanesulfonate is C[C@H](OS(C)(=O)=O)[C@H]1OC(C)(C)O[C@@H]1[C@H](CO)NC(=O)OCc1ccccc1.
What is the InChIKey of [(1S)-1-[(4S,5R)-5-[(1S)-2-hydroxy-1-(phenylmethoxycarbonylamino)ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl] methanesulfonate?
The InChIKey is CRUKCVGSDGHYEV-ARLBYUKCSA-N. The full InChI is InChI=1S/C18H27NO8S/c1-12(27-28(4,22)23)15-16(26-18(2,3)25-15)14(10-20)19-17(21)24-11-13-8-6-5-7-9-13/h5-9,12,14-16,20H,10-11H2,1-4H3,(H,19,21)/t12-,14-,15+,16+/m0/s1.
What are the key properties of [(1S)-1-[(4S,5R)-5-[(1S)-2-hydroxy-1-(phenylmethoxycarbonylamino)ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl] methanesulfonate?
[(1S)-1-[(4S,5R)-5-[(1S)-2-hydroxy-1-(phenylmethoxycarbonylamino)ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl] methanesulfonate has a molecular weight of 417.48 g/mol, XLogP of 1.16, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[(4S,5R)-5-[(1S)-2-hydroxy-1-(phenylmethoxycarbonylamino)ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl] methanesulfonate is sourced from PubChem (CID 56926125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).