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

C19H29N2O11P — CID 25108409

IUPACethyl 2-[[[(2R,3S,4R,5R,6S)-5-acetamido-3,4,6-trihydroxyoxan-2-yl]methoxy-(4-methoxyphenoxy)phosphoryl]amino]acetate
SMILESCCOC(=O)CNP(=O)(OC[C@H]1O[C@H](O)[C@H](NC(C)=O)[C@@H](O)[C@@H]1O)Oc1ccc(OC)cc1
InChIInChI=1S/C19H29N2O11P/c1-4-29-15(23)9-20-33(27,32-13-7-5-12(28-3)6-8-13)30-10-14-17(24)18(25)16(19(26)31-14)21-11(2)22/h5-8,14,16-19,24-26H,4,9-10H2,1-3H3,(H,20,27)(H,21,22)/t14-,16-,17-,18-,19+,33?/m1/s1
InChIKeyMJFOTGWHUBJMNH-LFPYFHDHSA-N
MW492.42 g/mol
LogP-0.70
Rot. Bonds11

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

ethyl 2-[[[(2R,3S,4R,5R,6S)-5-acetamido-3,4,6-trihydroxyoxan-2-yl]methoxy-(4-methoxyphenoxy)phosphoryl]amino]acetate (PubChem CID 25108409) has the molecular formula C19H29N2O11P and a molecular weight of 492.42 g/mol. Its IUPAC name is ethyl 2-[[[(2R,3S,4R,5R,6S)-5-acetamido-3,4,6-trihydroxyoxan-2-yl]methoxy-(4-methoxyphenoxy)phosphoryl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[[(2R,3S,4R,5R,6S)-5-acetamido-3,4,6-trihydroxyoxan-2-yl]methoxy-(4-methoxyphenoxy)phosphoryl]amino]acetate
PubChem CID25108409
Molecular FormulaC19H29N2O11P
Molecular Weight492.42 g/mol
Exact Mass492.15
IUPAC Nameethyl 2-[[[(2R,3S,4R,5R,6S)-5-acetamido-3,4,6-trihydroxyoxan-2-yl]methoxy-(4-methoxyphenoxy)phosphoryl]amino]acetate
SMILESCCOC(=O)CNP(=O)(OC[C@H]1O[C@H](O)[C@H](NC(C)=O)[C@@H](O)[C@@H]1O)Oc1ccc(OC)cc1
InChIInChI=1S/C19H29N2O11P/c1-4-29-15(23)9-20-33(27,32-13-7-5-12(28-3)6-8-13)30-10-14-17(24)18(25)16(19(26)31-14)21-11(2)22/h5-8,14,16-19,24-26H,4,9-10H2,1-3H3,(H,20,27)(H,21,22)/t14-,16-,17-,18-,19+,33?/m1/s1
InChIKeyMJFOTGWHUBJMNH-LFPYFHDHSA-N
XLogP-0.70
TPSA182.11 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.42
LogP ≤ 5-0.70
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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

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Related Compounds

benzyl 2-[[[(2R,3S,4R,5R,6S)-5-acetamido-3,4,6-trihydroxyoxan-2-yl]methoxy-(4-methoxyphenoxy)phosphoryl]amino]-2-methylpropanoate
CID 25108471
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
[(2R,3R,4R,5R,6R)-5-acetamido-3,4,6-trihydroxyoxan-2-yl]methyl dihydrogen phosphate
CID 46936841
sodium (5-acetamido-3,4,6-trihydroxyoxan-2-yl)methyl hydrogen phosphate
CID 163304471
[(3S,6R)-5-acetamido-3,4,6-trihydroxyoxan-2-yl]methyl acetate
CID 135070648
ethyl 2-(diphenoxyphosphorylamino)acetate
CID 23242085
[(2R,3S,4R,5R,6R)-5-acetamido-3,4,6-trihydroxyoxan-2-yl]methyl 4-methylbenzenesulfonate
CID 23259725
N-[(2S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-methoxyphenoxy)oxan-3-yl]acetamide
CID 70894252
N-[(2S,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-methoxyphenoxy)oxan-3-yl]acetamide
CID 6542879
N-[(2R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-methoxyphenoxy)oxan-3-yl]acetamide
CID 70894255
[(2R,3S,4R,5S,6S)-5-acetamido-3,4,6-trihydroxyoxan-2-yl]methyl octanoate
CID 69271413
N-[(2R,4R,5S)-2-[[(3S,4S,6R)-5-[(2S,4R,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(4-methoxyphenoxy)oxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 140824475

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[[(2R,3S,4R,5R,6S)-5-acetamido-3,4,6-trihydroxyoxan-2-yl]methoxy-(4-methoxyphenoxy)phosphoryl]amino]acetate?
The IUPAC name of ethyl 2-[[[(2R,3S,4R,5R,6S)-5-acetamido-3,4,6-trihydroxyoxan-2-yl]methoxy-(4-methoxyphenoxy)phosphoryl]amino]acetate (CID 25108409) is ethyl 2-[[[(2R,3S,4R,5R,6S)-5-acetamido-3,4,6-trihydroxyoxan-2-yl]methoxy-(4-methoxyphenoxy)phosphoryl]amino]acetate.
What is the SMILES notation for ethyl 2-[[[(2R,3S,4R,5R,6S)-5-acetamido-3,4,6-trihydroxyoxan-2-yl]methoxy-(4-methoxyphenoxy)phosphoryl]amino]acetate?
The canonical SMILES for ethyl 2-[[[(2R,3S,4R,5R,6S)-5-acetamido-3,4,6-trihydroxyoxan-2-yl]methoxy-(4-methoxyphenoxy)phosphoryl]amino]acetate is CCOC(=O)CNP(=O)(OC[C@H]1O[C@H](O)[C@H](NC(C)=O)[C@@H](O)[C@@H]1O)Oc1ccc(OC)cc1.
What is the InChIKey of ethyl 2-[[[(2R,3S,4R,5R,6S)-5-acetamido-3,4,6-trihydroxyoxan-2-yl]methoxy-(4-methoxyphenoxy)phosphoryl]amino]acetate?
The InChIKey is MJFOTGWHUBJMNH-LFPYFHDHSA-N. The full InChI is InChI=1S/C19H29N2O11P/c1-4-29-15(23)9-20-33(27,32-13-7-5-12(28-3)6-8-13)30-10-14-17(24)18(25)16(19(26)31-14)21-11(2)22/h5-8,14,16-19,24-26H,4,9-10H2,1-3H3,(H,20,27)(H,21,22)/t14-,16-,17-,18-,19+,33?/m1/s1.
What are the key properties of ethyl 2-[[[(2R,3S,4R,5R,6S)-5-acetamido-3,4,6-trihydroxyoxan-2-yl]methoxy-(4-methoxyphenoxy)phosphoryl]amino]acetate?
ethyl 2-[[[(2R,3S,4R,5R,6S)-5-acetamido-3,4,6-trihydroxyoxan-2-yl]methoxy-(4-methoxyphenoxy)phosphoryl]amino]acetate has a molecular weight of 492.42 g/mol, XLogP of -0.70, 11 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[[(2R,3S,4R,5R,6S)-5-acetamido-3,4,6-trihydroxyoxan-2-yl]methoxy-(4-methoxyphenoxy)phosphoryl]amino]acetate is sourced from PubChem (CID 25108409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).