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

C28H38N2O12S — CID 138983858

IUPAC[(2R)-2-[(4S,5S)-5-[(1S)-2-hydroxy-1-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(methoxymethoxy)ethyl] methanesulfonate
SMILESCOCO[C@H](COS(C)(=O)=O)[C@H]1OC(C)(C)O[C@H]1[C@H](CO)N(NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C28H38N2O12S/c1-28(2)41-24(25(42-28)23(39-19-36-3)18-40-43(4,34)35)22(15-31)30(27(33)38-17-21-13-9-6-10-14-21)29-26(32)37-16-20-11-7-5-8-12-20/h5-14,22-25,31H,15-19H2,1-4H3,(H,29,32)/t22-,23+,24-,25+/m0/s1
InChIKeyJEZRVBJQDTUVHF-FQUZAXHOSA-N
MW626.68 g/mol
LogP2.31
Rot. Bonds14

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

[(2R)-2-[(4S,5S)-5-[(1S)-2-hydroxy-1-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(methoxymethoxy)ethyl] methanesulfonate (PubChem CID 138983858) has the molecular formula C28H38N2O12S and a molecular weight of 626.68 g/mol. Its IUPAC name is [(2R)-2-[(4S,5S)-5-[(1S)-2-hydroxy-1-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(methoxymethoxy)ethyl] methanesulfonate.

Molecular Properties

Compound Name[(2R)-2-[(4S,5S)-5-[(1S)-2-hydroxy-1-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(methoxymethoxy)ethyl] methanesulfonate
PubChem CID138983858
Molecular FormulaC28H38N2O12S
Molecular Weight626.68 g/mol
Exact Mass626.21
IUPAC Name[(2R)-2-[(4S,5S)-5-[(1S)-2-hydroxy-1-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(methoxymethoxy)ethyl] methanesulfonate
SMILESCOCO[C@H](COS(C)(=O)=O)[C@H]1OC(C)(C)O[C@H]1[C@H](CO)N(NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C28H38N2O12S/c1-28(2)41-24(25(42-28)23(39-19-36-3)18-40-43(4,34)35)22(15-31)30(27(33)38-17-21-13-9-6-10-14-21)29-26(32)37-16-20-11-7-5-8-12-20/h5-14,22-25,31H,15-19H2,1-4H3,(H,29,32)/t22-,23+,24-,25+/m0/s1
InChIKeyJEZRVBJQDTUVHF-FQUZAXHOSA-N
XLogP2.31
TPSA168.39 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.68
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[(1S)-1-[(4S,5R)-5-[(1S)-2-hydroxy-1-(phenylmethoxycarbonylamino)ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl] methanesulfonate
CID 56926125
benzyl N-[(2R,3R,4S)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4-dihydroxy-1-phenylmethoxybutan-2-yl]carbamate
CID 134849402
benzyl N-[1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyethyl]-N-(phenylmethoxycarbonylamino)carbamate
CID 135014417
benzyl N-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyethyl]-N-(phenylmethoxycarbonylamino)carbamate
CID 135015000
[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(4S,5S)-5-[(1S)-2-hydroxy-1-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl] methanesulfonate
CID 138983853
[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(4S,5S)-5-[(1R)-2-hydroxy-1-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl] methanesulfonate
CID 138983854
[(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(4S,5S)-5-[(2R)-3-hydroxy-2-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]propyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl] methanesulfonate
CID 138983855
[(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(4S,5S)-5-[(2S)-3-hydroxy-2-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]propyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl] methanesulfonate
CID 138983856
[(2R)-2-[(4S,5S)-5-[(1R)-2-hydroxy-1-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(methoxymethoxy)ethyl] methanesulfonate
CID 138983859
[(2R)-2-[(4S,5S)-5-[(2R)-3-hydroxy-2-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]propyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(methoxymethoxy)ethyl] methanesulfonate
CID 138983860
[(2R)-2-[(4S,5S)-5-[(2S)-3-hydroxy-2-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]propyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(methoxymethoxy)ethyl] methanesulfonate
CID 138983861
benzyl N-amino-N-[5-[(2S,4R,5S)-3-azido-4-butoxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentyl]carbamate
CID 118910928

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[(4S,5S)-5-[(1S)-2-hydroxy-1-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(methoxymethoxy)ethyl] methanesulfonate?
The IUPAC name of [(2R)-2-[(4S,5S)-5-[(1S)-2-hydroxy-1-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(methoxymethoxy)ethyl] methanesulfonate (CID 138983858) is [(2R)-2-[(4S,5S)-5-[(1S)-2-hydroxy-1-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(methoxymethoxy)ethyl] methanesulfonate.
What is the SMILES notation for [(2R)-2-[(4S,5S)-5-[(1S)-2-hydroxy-1-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(methoxymethoxy)ethyl] methanesulfonate?
The canonical SMILES for [(2R)-2-[(4S,5S)-5-[(1S)-2-hydroxy-1-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(methoxymethoxy)ethyl] methanesulfonate is COCO[C@H](COS(C)(=O)=O)[C@H]1OC(C)(C)O[C@H]1[C@H](CO)N(NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of [(2R)-2-[(4S,5S)-5-[(1S)-2-hydroxy-1-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(methoxymethoxy)ethyl] methanesulfonate?
The InChIKey is JEZRVBJQDTUVHF-FQUZAXHOSA-N. The full InChI is InChI=1S/C28H38N2O12S/c1-28(2)41-24(25(42-28)23(39-19-36-3)18-40-43(4,34)35)22(15-31)30(27(33)38-17-21-13-9-6-10-14-21)29-26(32)37-16-20-11-7-5-8-12-20/h5-14,22-25,31H,15-19H2,1-4H3,(H,29,32)/t22-,23+,24-,25+/m0/s1.
What are the key properties of [(2R)-2-[(4S,5S)-5-[(1S)-2-hydroxy-1-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(methoxymethoxy)ethyl] methanesulfonate?
[(2R)-2-[(4S,5S)-5-[(1S)-2-hydroxy-1-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(methoxymethoxy)ethyl] methanesulfonate has a molecular weight of 626.68 g/mol, XLogP of 2.31, 14 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[(4S,5S)-5-[(1S)-2-hydroxy-1-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(methoxymethoxy)ethyl] methanesulfonate is sourced from PubChem (CID 138983858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).