(2S,3S)-2-azido-3-methyl-4-[(2S,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butanoic acid

C39H43N3O7 — CID 10963393

IUPAC(2S,3S)-2-azido-3-methyl-4-[(2S,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butanoic acid
SMILESC[C@@H](C[C@@H]1O[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1)[C@H](N=[N+]=[N-])C(=O)O
InChIInChI=1S/C39H43N3O7/c1-28(35(39(43)44)41-42-40)22-33-36(46-24-30-16-8-3-9-17-30)38(48-26-32-20-12-5-13-21-32)37(47-25-31-18-10-4-11-19-31)34(49-33)27-45-23-29-14-6-2-7-15-29/h2-21,28,33-38H,22-27H2,1H3,(H,43,44)/t28-,33-,34+,35-,36-,37-,38+/m0/s1
InChIKeySFKWIJYOPYLWAN-OIOOCFFFSA-N
MW665.79 g/mol
LogP7.52
Rot. Bonds18

About (2S,3S)-2-azido-3-methyl-4-[(2S,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butanoic acid

(2S,3S)-2-azido-3-methyl-4-[(2S,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butanoic acid (PubChem CID 10963393) has the molecular formula C39H43N3O7 and a molecular weight of 665.79 g/mol. Its IUPAC name is (2S,3S)-2-azido-3-methyl-4-[(2S,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-azido-3-methyl-4-[(2S,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butanoic acid
PubChem CID10963393
Molecular FormulaC39H43N3O7
Molecular Weight665.79 g/mol
Exact Mass665.31
IUPAC Name(2S,3S)-2-azido-3-methyl-4-[(2S,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butanoic acid
SMILESC[C@@H](C[C@@H]1O[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1)[C@H](N=[N+]=[N-])C(=O)O
InChIInChI=1S/C39H43N3O7/c1-28(35(39(43)44)41-42-40)22-33-36(46-24-30-16-8-3-9-17-30)38(48-26-32-20-12-5-13-21-32)37(47-25-31-18-10-4-11-19-31)34(49-33)27-45-23-29-14-6-2-7-15-29/h2-21,28,33-38H,22-27H2,1H3,(H,43,44)/t28-,33-,34+,35-,36-,37-,38+/m0/s1
InChIKeySFKWIJYOPYLWAN-OIOOCFFFSA-N
XLogP7.52
TPSA132.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.79
LogP ≤ 57.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze (2S,3S)-2-azido-3-methyl-4-[(2S,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butanoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-azido-3-methyl-4-[(2S,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butanoic acid?
The IUPAC name of (2S,3S)-2-azido-3-methyl-4-[(2S,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butanoic acid (CID 10963393) is (2S,3S)-2-azido-3-methyl-4-[(2S,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butanoic acid.
What is the SMILES notation for (2S,3S)-2-azido-3-methyl-4-[(2S,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butanoic acid?
The canonical SMILES for (2S,3S)-2-azido-3-methyl-4-[(2S,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butanoic acid is C[C@@H](C[C@@H]1O[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1)[C@H](N=[N+]=[N-])C(=O)O.
What is the InChIKey of (2S,3S)-2-azido-3-methyl-4-[(2S,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butanoic acid?
The InChIKey is SFKWIJYOPYLWAN-OIOOCFFFSA-N. The full InChI is InChI=1S/C39H43N3O7/c1-28(35(39(43)44)41-42-40)22-33-36(46-24-30-16-8-3-9-17-30)38(48-26-32-20-12-5-13-21-32)37(47-25-31-18-10-4-11-19-31)34(49-33)27-45-23-29-14-6-2-7-15-29/h2-21,28,33-38H,22-27H2,1H3,(H,43,44)/t28-,33-,34+,35-,36-,37-,38+/m0/s1.
What are the key properties of (2S,3S)-2-azido-3-methyl-4-[(2S,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butanoic acid?
(2S,3S)-2-azido-3-methyl-4-[(2S,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butanoic acid has a molecular weight of 665.79 g/mol, XLogP of 7.52, 18 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-azido-3-methyl-4-[(2S,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butanoic acid is sourced from PubChem (CID 10963393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).