benzyl 2-[[[(2R,3S,4R,5R,6S)-5-acetamido-3,4,6-trihydroxyoxan-2-yl]methoxy-(4-methoxyphenoxy)phosphoryl]amino]-2-methylpropanoate

C26H35N2O11P — CID 25108471

IUPACbenzyl 2-[[[(2R,3S,4R,5R,6S)-5-acetamido-3,4,6-trihydroxyoxan-2-yl]methoxy-(4-methoxyphenoxy)phosphoryl]amino]-2-methylpropanoate
SMILESCOc1ccc(OP(=O)(NC(C)(C)C(=O)OCc2ccccc2)OC[C@H]2O[C@H](O)[C@H](NC(C)=O)[C@@H](O)[C@@H]2O)cc1
InChIInChI=1S/C26H35N2O11P/c1-16(29)27-21-23(31)22(30)20(38-24(21)32)15-37-40(34,39-19-12-10-18(35-4)11-13-19)28-26(2,3)25(33)36-14-17-8-6-5-7-9-17/h5-13,20-24,30-32H,14-15H2,1-4H3,(H,27,29)(H,28,34)/t20-,21-,22-,23-,24+,40?/m1/s1
InChIKeyBDWPVYROVGDFJY-KBUFCKMOSA-N
MW582.54 g/mol
LogP1.25
Rot. Bonds12

About benzyl 2-[[[(2R,3S,4R,5R,6S)-5-acetamido-3,4,6-trihydroxyoxan-2-yl]methoxy-(4-methoxyphenoxy)phosphoryl]amino]-2-methylpropanoate

benzyl 2-[[[(2R,3S,4R,5R,6S)-5-acetamido-3,4,6-trihydroxyoxan-2-yl]methoxy-(4-methoxyphenoxy)phosphoryl]amino]-2-methylpropanoate (PubChem CID 25108471) has the molecular formula C26H35N2O11P and a molecular weight of 582.54 g/mol. Its IUPAC name is benzyl 2-[[[(2R,3S,4R,5R,6S)-5-acetamido-3,4,6-trihydroxyoxan-2-yl]methoxy-(4-methoxyphenoxy)phosphoryl]amino]-2-methylpropanoate.

Molecular Properties

Compound Namebenzyl 2-[[[(2R,3S,4R,5R,6S)-5-acetamido-3,4,6-trihydroxyoxan-2-yl]methoxy-(4-methoxyphenoxy)phosphoryl]amino]-2-methylpropanoate
PubChem CID25108471
Molecular FormulaC26H35N2O11P
Molecular Weight582.54 g/mol
Exact Mass582.20
IUPAC Namebenzyl 2-[[[(2R,3S,4R,5R,6S)-5-acetamido-3,4,6-trihydroxyoxan-2-yl]methoxy-(4-methoxyphenoxy)phosphoryl]amino]-2-methylpropanoate
SMILESCOc1ccc(OP(=O)(NC(C)(C)C(=O)OCc2ccccc2)OC[C@H]2O[C@H](O)[C@H](NC(C)=O)[C@@H](O)[C@@H]2O)cc1
InChIInChI=1S/C26H35N2O11P/c1-16(29)27-21-23(31)22(30)20(38-24(21)32)15-37-40(34,39-19-12-10-18(35-4)11-13-19)28-26(2,3)25(33)36-14-17-8-6-5-7-9-17/h5-13,20-24,30-32H,14-15H2,1-4H3,(H,27,29)(H,28,34)/t20-,21-,22-,23-,24+,40?/m1/s1
InChIKeyBDWPVYROVGDFJY-KBUFCKMOSA-N
XLogP1.25
TPSA182.11 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.54
LogP ≤ 51.25
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze benzyl 2-[[[(2R,3S,4R,5R,6S)-5-acetamido-3,4,6-trihydroxyoxan-2-yl]methoxy-(4-methoxyphenoxy)phosphoryl]amino]-2-methylpropanoate with MolForge

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

Launch Full Analysis

Related Compounds

benzyl (2S)-2-[[[(2R,3S,4R,5R,6S)-5-acetamido-3,4,6-trihydroxyoxan-2-yl]methoxy-(4-methoxyphenoxy)phosphoryl]amino]-4-methylsulfanylbutanoate
CID 25108356
ethyl 2-[[[(2R,3S,4R,5R,6S)-5-acetamido-3,4,6-trihydroxyoxan-2-yl]methoxy-(4-methoxyphenoxy)phosphoryl]amino]acetate
CID 25108409
N-[(2S,3S,4R,5R)-6-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4,5-dihydroxy-2-phenylmethoxyoxan-3-yl]acetamide
CID 57370145
benzyl 2-[[[(2R,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-2-methylpropanoate
CID 118199098
[(2R,3R,4R,5R,6R)-5-acetamido-3,4,6-trihydroxyoxan-2-yl]methyl dihydrogen phosphate
CID 46936841
benzyl 2-methyl-2-[[methyl(phenoxy)phosphoryl]amino]propanoate
CID 143327358
benzyl (2S)-2-[[[(2R,4S,5R)-5-(3-acetylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-(4-methylphenoxy)phosphoryl]amino]propanoate
CID 130187462
benzyl 2-[[[(2R,5R)-5-[5-(2-bromoethenyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-[4-(trifluoromethyl)phenoxy]phosphoryl]amino]-2-methylpropanoate
CID 91419560
N-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(4-methoxyphenyl)methoxy]oxan-3-yl]acetamide
CID 124759442
benzyl 2-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-azido-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-2-methylpropanoate
CID 45270005
sodium (5-acetamido-3,4,6-trihydroxyoxan-2-yl)methyl hydrogen phosphate
CID 163304471
[(3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] (2S)-2-(4-methoxy-N-phenylmethoxyanilino)propanoate
CID 88548257

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[[(2R,3S,4R,5R,6S)-5-acetamido-3,4,6-trihydroxyoxan-2-yl]methoxy-(4-methoxyphenoxy)phosphoryl]amino]-2-methylpropanoate?
The IUPAC name of benzyl 2-[[[(2R,3S,4R,5R,6S)-5-acetamido-3,4,6-trihydroxyoxan-2-yl]methoxy-(4-methoxyphenoxy)phosphoryl]amino]-2-methylpropanoate (CID 25108471) is benzyl 2-[[[(2R,3S,4R,5R,6S)-5-acetamido-3,4,6-trihydroxyoxan-2-yl]methoxy-(4-methoxyphenoxy)phosphoryl]amino]-2-methylpropanoate.
What is the SMILES notation for benzyl 2-[[[(2R,3S,4R,5R,6S)-5-acetamido-3,4,6-trihydroxyoxan-2-yl]methoxy-(4-methoxyphenoxy)phosphoryl]amino]-2-methylpropanoate?
The canonical SMILES for benzyl 2-[[[(2R,3S,4R,5R,6S)-5-acetamido-3,4,6-trihydroxyoxan-2-yl]methoxy-(4-methoxyphenoxy)phosphoryl]amino]-2-methylpropanoate is COc1ccc(OP(=O)(NC(C)(C)C(=O)OCc2ccccc2)OC[C@H]2O[C@H](O)[C@H](NC(C)=O)[C@@H](O)[C@@H]2O)cc1.
What is the InChIKey of benzyl 2-[[[(2R,3S,4R,5R,6S)-5-acetamido-3,4,6-trihydroxyoxan-2-yl]methoxy-(4-methoxyphenoxy)phosphoryl]amino]-2-methylpropanoate?
The InChIKey is BDWPVYROVGDFJY-KBUFCKMOSA-N. The full InChI is InChI=1S/C26H35N2O11P/c1-16(29)27-21-23(31)22(30)20(38-24(21)32)15-37-40(34,39-19-12-10-18(35-4)11-13-19)28-26(2,3)25(33)36-14-17-8-6-5-7-9-17/h5-13,20-24,30-32H,14-15H2,1-4H3,(H,27,29)(H,28,34)/t20-,21-,22-,23-,24+,40?/m1/s1.
What are the key properties of benzyl 2-[[[(2R,3S,4R,5R,6S)-5-acetamido-3,4,6-trihydroxyoxan-2-yl]methoxy-(4-methoxyphenoxy)phosphoryl]amino]-2-methylpropanoate?
benzyl 2-[[[(2R,3S,4R,5R,6S)-5-acetamido-3,4,6-trihydroxyoxan-2-yl]methoxy-(4-methoxyphenoxy)phosphoryl]amino]-2-methylpropanoate has a molecular weight of 582.54 g/mol, XLogP of 1.25, 12 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[[[(2R,3S,4R,5R,6S)-5-acetamido-3,4,6-trihydroxyoxan-2-yl]methoxy-(4-methoxyphenoxy)phosphoryl]amino]-2-methylpropanoate is sourced from PubChem (CID 25108471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).