[(3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] (2S)-2-(4-methoxy-N-phenylmethoxyanilino)-3-methylbutanoate;methoxyphosphonamidic acid

C28H42N3O12P — CID 88548211

IUPAC[(3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] (2S)-2-(4-methoxy-N-phenylmethoxyanilino)-3-methylbutanoate;methoxyphosphonamidic acid
SMILESCOP(N)(=O)O.COc1ccc(N(OCc2ccccc2)[C@H](C(=O)O[C@H]2[C@H](O)[C@@H](CO)OC(O)[C@@H]2NC(C)=O)C(C)C)cc1
InChIInChI=1S/C27H36N2O9.CH6NO3P/c1-16(2)23(27(34)38-25-22(28-17(3)31)26(33)37-21(14-30)24(25)32)29(19-10-12-20(35-4)13-11-19)36-15-18-8-6-5-7-9-18;1-5-6(2,3)4/h5-13,16,21-26,30,32-33H,14-15H2,1-4H3,(H,28,31);1H3,(H3,2,3,4)/t21-,22-,23+,24-,25-,26?;/m1./s1
InChIKeyGRYBZMXILYKCIJ-JZIKXANRSA-N
MW643.63 g/mol
LogP0.84
Rot. Bonds12

About [(3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] (2S)-2-(4-methoxy-N-phenylmethoxyanilino)-3-methylbutanoate;methoxyphosphonamidic acid

[(3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] (2S)-2-(4-methoxy-N-phenylmethoxyanilino)-3-methylbutanoate;methoxyphosphonamidic acid (PubChem CID 88548211) has the molecular formula C28H42N3O12P and a molecular weight of 643.63 g/mol. Its IUPAC name is [(3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] (2S)-2-(4-methoxy-N-phenylmethoxyanilino)-3-methylbutanoate;methoxyphosphonamidic acid.

Molecular Properties

Compound Name[(3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] (2S)-2-(4-methoxy-N-phenylmethoxyanilino)-3-methylbutanoate;methoxyphosphonamidic acid
PubChem CID88548211
Molecular FormulaC28H42N3O12P
Molecular Weight643.63 g/mol
Exact Mass643.25
IUPAC Name[(3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] (2S)-2-(4-methoxy-N-phenylmethoxyanilino)-3-methylbutanoate;methoxyphosphonamidic acid
SMILESCOP(N)(=O)O.COc1ccc(N(OCc2ccccc2)[C@H](C(=O)O[C@H]2[C@H](O)[C@@H](CO)OC(O)[C@@H]2NC(C)=O)C(C)C)cc1
InChIInChI=1S/C27H36N2O9.CH6NO3P/c1-16(2)23(27(34)38-25-22(28-17(3)31)26(33)37-21(14-30)24(25)32)29(19-10-12-20(35-4)13-11-19)36-15-18-8-6-5-7-9-18;1-5-6(2,3)4/h5-13,16,21-26,30,32-33H,14-15H2,1-4H3,(H,28,31);1H3,(H3,2,3,4)/t21-,22-,23+,24-,25-,26?;/m1./s1
InChIKeyGRYBZMXILYKCIJ-JZIKXANRSA-N
XLogP0.84
TPSA219.57 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500643.63
LogP ≤ 50.84
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [(3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] (2S)-2-(4-methoxy-N-phenylmethoxyanilino)-3-methylbutanoate;methoxyphosphonamidic acid with MolForge

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Related Compounds

[(3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] (2S)-2-(4-methoxy-N-phenylmethoxyanilino)propanoate;methoxyphosphonamidic acid
CID 88548256
[(3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] (2S)-2-(4-methoxy-N-phenylmethoxyanilino)propanoate
CID 88548257
[(4aR,7R,8R,8aS)-7-acetamido-6-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] (2S)-2-(N-ethoxy-4-methoxyanilino)pentanoate;phenylmethoxyphosphonamidic acid
CID 88548289
2-[(3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyprop-2-enoic acid
CID 157320581
[(2S,3R,4R,5S,6S)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] acetate
CID 40592500
[(2R,3S,4S,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] acetate
CID 95304130
[(2R,3S,4R,5R)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl] benzoate
CID 101051897
N-[(3R)-2,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-3-yl]acetamide
CID 174192360
N-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(4-methoxyphenyl)methoxy]oxan-3-yl]acetamide
CID 124759442
2-[(2R,3S,4R,5S,6R)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxyacetic acid
CID 95304088
(2R)-2-[(2S,3R,4R,5R,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoic acid
CID 7058171
benzyl (5S)-5-[(2S,5S)-4-[(2S,5S)-3-acetamido-5-[(2S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-propan-2-yloxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxane-2-carboxylate
CID 174010317

Frequently Asked Questions

What is the IUPAC name of [(3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] (2S)-2-(4-methoxy-N-phenylmethoxyanilino)-3-methylbutanoate;methoxyphosphonamidic acid?
The IUPAC name of [(3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] (2S)-2-(4-methoxy-N-phenylmethoxyanilino)-3-methylbutanoate;methoxyphosphonamidic acid (CID 88548211) is [(3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] (2S)-2-(4-methoxy-N-phenylmethoxyanilino)-3-methylbutanoate;methoxyphosphonamidic acid.
What is the SMILES notation for [(3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] (2S)-2-(4-methoxy-N-phenylmethoxyanilino)-3-methylbutanoate;methoxyphosphonamidic acid?
The canonical SMILES for [(3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] (2S)-2-(4-methoxy-N-phenylmethoxyanilino)-3-methylbutanoate;methoxyphosphonamidic acid is COP(N)(=O)O.COc1ccc(N(OCc2ccccc2)[C@H](C(=O)O[C@H]2[C@H](O)[C@@H](CO)OC(O)[C@@H]2NC(C)=O)C(C)C)cc1.
What is the InChIKey of [(3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] (2S)-2-(4-methoxy-N-phenylmethoxyanilino)-3-methylbutanoate;methoxyphosphonamidic acid?
The InChIKey is GRYBZMXILYKCIJ-JZIKXANRSA-N. The full InChI is InChI=1S/C27H36N2O9.CH6NO3P/c1-16(2)23(27(34)38-25-22(28-17(3)31)26(33)37-21(14-30)24(25)32)29(19-10-12-20(35-4)13-11-19)36-15-18-8-6-5-7-9-18;1-5-6(2,3)4/h5-13,16,21-26,30,32-33H,14-15H2,1-4H3,(H,28,31);1H3,(H3,2,3,4)/t21-,22-,23+,24-,25-,26?;/m1./s1.
What are the key properties of [(3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] (2S)-2-(4-methoxy-N-phenylmethoxyanilino)-3-methylbutanoate;methoxyphosphonamidic acid?
[(3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] (2S)-2-(4-methoxy-N-phenylmethoxyanilino)-3-methylbutanoate;methoxyphosphonamidic acid has a molecular weight of 643.63 g/mol, XLogP of 0.84, 12 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] (2S)-2-(4-methoxy-N-phenylmethoxyanilino)-3-methylbutanoate;methoxyphosphonamidic acid is sourced from PubChem (CID 88548211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).