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

C25H32N2O9 — CID 88548257

IUPAC[(3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] (2S)-2-(4-methoxy-N-phenylmethoxyanilino)propanoate
SMILESCOc1ccc(N(OCc2ccccc2)[C@@H](C)C(=O)O[C@H]2[C@H](O)[C@@H](CO)OC(O)[C@@H]2NC(C)=O)cc1
InChIInChI=1S/C25H32N2O9/c1-15(24(31)36-23-21(26-16(2)29)25(32)35-20(13-28)22(23)30)27(18-9-11-19(33-3)12-10-18)34-14-17-7-5-4-6-8-17/h4-12,15,20-23,25,28,30,32H,13-14H2,1-3H3,(H,26,29)/t15-,20+,21+,22+,23+,25?/m0/s1
InChIKeyDSYQZVDSTWUTLP-UGAJBOQPSA-N
MW504.54 g/mol
LogP0.51
Rot. Bonds10

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

[(3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] (2S)-2-(4-methoxy-N-phenylmethoxyanilino)propanoate (PubChem CID 88548257) has the molecular formula C25H32N2O9 and a molecular weight of 504.54 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)propanoate.

Molecular Properties

Compound Name[(3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] (2S)-2-(4-methoxy-N-phenylmethoxyanilino)propanoate
PubChem CID88548257
Molecular FormulaC25H32N2O9
Molecular Weight504.54 g/mol
Exact Mass504.21
IUPAC Name[(3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] (2S)-2-(4-methoxy-N-phenylmethoxyanilino)propanoate
SMILESCOc1ccc(N(OCc2ccccc2)[C@@H](C)C(=O)O[C@H]2[C@H](O)[C@@H](CO)OC(O)[C@@H]2NC(C)=O)cc1
InChIInChI=1S/C25H32N2O9/c1-15(24(31)36-23-21(26-16(2)29)25(32)35-20(13-28)22(23)30)27(18-9-11-19(33-3)12-10-18)34-14-17-7-5-4-6-8-17/h4-12,15,20-23,25,28,30,32H,13-14H2,1-3H3,(H,26,29)/t15-,20+,21+,22+,23+,25?/m0/s1
InChIKeyDSYQZVDSTWUTLP-UGAJBOQPSA-N
XLogP0.51
TPSA147.02 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.54
LogP ≤ 50.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] (2S)-2-(4-methoxy-N-phenylmethoxyanilino)propanoate 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)-3-methylbutanoate;methoxyphosphonamidic acid
CID 88548211
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
(2R)-2-[(2S,3R,4R,5R,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoic acid
CID 7058171
[(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
N-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenylmethoxyoxan-3-yl]acetamide
CID 6540868
N-[(4S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenylmethoxyoxan-3-yl]acetamide
CID 172641817

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)propanoate?
The IUPAC name of [(3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] (2S)-2-(4-methoxy-N-phenylmethoxyanilino)propanoate (CID 88548257) is [(3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] (2S)-2-(4-methoxy-N-phenylmethoxyanilino)propanoate.
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)propanoate?
The canonical SMILES for [(3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] (2S)-2-(4-methoxy-N-phenylmethoxyanilino)propanoate is COc1ccc(N(OCc2ccccc2)[C@@H](C)C(=O)O[C@H]2[C@H](O)[C@@H](CO)OC(O)[C@@H]2NC(C)=O)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)propanoate?
The InChIKey is DSYQZVDSTWUTLP-UGAJBOQPSA-N. The full InChI is InChI=1S/C25H32N2O9/c1-15(24(31)36-23-21(26-16(2)29)25(32)35-20(13-28)22(23)30)27(18-9-11-19(33-3)12-10-18)34-14-17-7-5-4-6-8-17/h4-12,15,20-23,25,28,30,32H,13-14H2,1-3H3,(H,26,29)/t15-,20+,21+,22+,23+,25?/m0/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)propanoate?
[(3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] (2S)-2-(4-methoxy-N-phenylmethoxyanilino)propanoate has a molecular weight of 504.54 g/mol, XLogP of 0.51, 10 rotatable bonds, 4 hydrogen bond donors, and 10 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)propanoate is sourced from PubChem (CID 88548257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).