methyl (2R,3S)-3-hydroxy-4,4-dimethoxy-2-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]butanoate

C23H28N2O9 — CID 11397386

IUPACmethyl (2R,3S)-3-hydroxy-4,4-dimethoxy-2-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]butanoate
SMILESCOC(=O)[C@@H]([C@H](O)C(OC)OC)N(NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C23H28N2O9/c1-30-20(27)18(19(26)21(31-2)32-3)25(23(29)34-15-17-12-8-5-9-13-17)24-22(28)33-14-16-10-6-4-7-11-16/h4-13,18-19,21,26H,14-15H2,1-3H3,(H,24,28)/t18-,19+/m1/s1
InChIKeyPDXKPJSHXIZZFL-MOPGFXCFSA-N
MW476.48 g/mol
LogP1.99
Rot. Bonds10

About methyl (2R,3S)-3-hydroxy-4,4-dimethoxy-2-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]butanoate

methyl (2R,3S)-3-hydroxy-4,4-dimethoxy-2-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]butanoate (PubChem CID 11397386) has the molecular formula C23H28N2O9 and a molecular weight of 476.48 g/mol. Its IUPAC name is methyl (2R,3S)-3-hydroxy-4,4-dimethoxy-2-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]butanoate.

Molecular Properties

Compound Namemethyl (2R,3S)-3-hydroxy-4,4-dimethoxy-2-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]butanoate
PubChem CID11397386
Molecular FormulaC23H28N2O9
Molecular Weight476.48 g/mol
Exact Mass476.18
IUPAC Namemethyl (2R,3S)-3-hydroxy-4,4-dimethoxy-2-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]butanoate
SMILESCOC(=O)[C@@H]([C@H](O)C(OC)OC)N(NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C23H28N2O9/c1-30-20(27)18(19(26)21(31-2)32-3)25(23(29)34-15-17-12-8-5-9-13-17)24-22(28)33-14-16-10-6-4-7-11-16/h4-13,18-19,21,26H,14-15H2,1-3H3,(H,24,28)/t18-,19+/m1/s1
InChIKeyPDXKPJSHXIZZFL-MOPGFXCFSA-N
XLogP1.99
TPSA132.86 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.48
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl (2R,3S)-3-hydroxy-2-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]-4-tri(propan-2-yl)silyloxybutanoate
CID 12169278
benzyl N-[(2R,3R)-3-hydroxy-5-oxohexan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate
CID 101250567
benzyl N-[(2S,3R)-3-hydroxy-5-oxohexan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate
CID 101250568
methyl (2S,3S)-3-hydroxy-2-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]-4-tri(propan-2-yl)silyloxybutanoate
CID 134865985
methyl (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]-4-tri(propan-2-yl)silyloxybutanoate
CID 134865986
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
(2R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylmethoxybutanoic acid
CID 18392841
(2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylmethoxybutanoic acid
CID 18392842
4-[1-[(2-Hydroxy-3-methoxypropoxy)methoxy]-3-[4-methoxy-3-(phenylmethoxycarbonylamino)butanoyl]oxypropan-2-yl]oxy-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 54190095
(2S)-2-[2-(2,2-dimethoxyethyl)-2-phenylmethoxycarbonylhydrazinyl]-3-methoxypropanoic acid
CID 54546495
ethyl (2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylmethoxybutanoate
CID 57206413

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S)-3-hydroxy-4,4-dimethoxy-2-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]butanoate?
The IUPAC name of methyl (2R,3S)-3-hydroxy-4,4-dimethoxy-2-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]butanoate (CID 11397386) is methyl (2R,3S)-3-hydroxy-4,4-dimethoxy-2-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]butanoate.
What is the SMILES notation for methyl (2R,3S)-3-hydroxy-4,4-dimethoxy-2-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]butanoate?
The canonical SMILES for methyl (2R,3S)-3-hydroxy-4,4-dimethoxy-2-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]butanoate is COC(=O)[C@@H]([C@H](O)C(OC)OC)N(NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of methyl (2R,3S)-3-hydroxy-4,4-dimethoxy-2-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]butanoate?
The InChIKey is PDXKPJSHXIZZFL-MOPGFXCFSA-N. The full InChI is InChI=1S/C23H28N2O9/c1-30-20(27)18(19(26)21(31-2)32-3)25(23(29)34-15-17-12-8-5-9-13-17)24-22(28)33-14-16-10-6-4-7-11-16/h4-13,18-19,21,26H,14-15H2,1-3H3,(H,24,28)/t18-,19+/m1/s1.
What are the key properties of methyl (2R,3S)-3-hydroxy-4,4-dimethoxy-2-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]butanoate?
methyl (2R,3S)-3-hydroxy-4,4-dimethoxy-2-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]butanoate has a molecular weight of 476.48 g/mol, XLogP of 1.99, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S)-3-hydroxy-4,4-dimethoxy-2-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]butanoate is sourced from PubChem (CID 11397386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).