methyl 3-[[(2S,3R,4R,5R,6S)-3,4-dihydroxy-6-phenylmethoxy-5-(phenylmethoxycarbonylamino)oxane-2-carbonyl]amino]propanoate

C25H30N2O9 — CID 11060193

IUPACmethyl 3-[[(2S,3R,4R,5R,6S)-3,4-dihydroxy-6-phenylmethoxy-5-(phenylmethoxycarbonylamino)oxane-2-carbonyl]amino]propanoate
SMILESCOC(=O)CCNC(=O)[C@H]1O[C@H](OCc2ccccc2)[C@H](NC(=O)OCc2ccccc2)[C@@H](O)[C@H]1O
InChIInChI=1S/C25H30N2O9/c1-33-18(28)12-13-26-23(31)22-21(30)20(29)19(24(36-22)34-14-16-8-4-2-5-9-16)27-25(32)35-15-17-10-6-3-7-11-17/h2-11,19-22,24,29-30H,12-15H2,1H3,(H,26,31)(H,27,32)/t19-,20-,21-,22+,24+/m1/s1
InChIKeyYATNSKRVJHQWJN-HGUQERDASA-N
MW502.52 g/mol
LogP0.62
Rot. Bonds10

About methyl 3-[[(2S,3R,4R,5R,6S)-3,4-dihydroxy-6-phenylmethoxy-5-(phenylmethoxycarbonylamino)oxane-2-carbonyl]amino]propanoate

methyl 3-[[(2S,3R,4R,5R,6S)-3,4-dihydroxy-6-phenylmethoxy-5-(phenylmethoxycarbonylamino)oxane-2-carbonyl]amino]propanoate (PubChem CID 11060193) has the molecular formula C25H30N2O9 and a molecular weight of 502.52 g/mol. Its IUPAC name is methyl 3-[[(2S,3R,4R,5R,6S)-3,4-dihydroxy-6-phenylmethoxy-5-(phenylmethoxycarbonylamino)oxane-2-carbonyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[(2S,3R,4R,5R,6S)-3,4-dihydroxy-6-phenylmethoxy-5-(phenylmethoxycarbonylamino)oxane-2-carbonyl]amino]propanoate
PubChem CID11060193
Molecular FormulaC25H30N2O9
Molecular Weight502.52 g/mol
Exact Mass502.20
IUPAC Namemethyl 3-[[(2S,3R,4R,5R,6S)-3,4-dihydroxy-6-phenylmethoxy-5-(phenylmethoxycarbonylamino)oxane-2-carbonyl]amino]propanoate
SMILESCOC(=O)CCNC(=O)[C@H]1O[C@H](OCc2ccccc2)[C@H](NC(=O)OCc2ccccc2)[C@@H](O)[C@H]1O
InChIInChI=1S/C25H30N2O9/c1-33-18(28)12-13-26-23(31)22-21(30)20(29)19(24(36-22)34-14-16-8-4-2-5-9-16)27-25(32)35-15-17-10-6-3-7-11-17/h2-11,19-22,24,29-30H,12-15H2,1H3,(H,26,31)(H,27,32)/t19-,20-,21-,22+,24+/m1/s1
InChIKeyYATNSKRVJHQWJN-HGUQERDASA-N
XLogP0.62
TPSA152.65 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.52
LogP ≤ 50.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze methyl 3-[[(2S,3R,4R,5R,6S)-3,4-dihydroxy-6-phenylmethoxy-5-(phenylmethoxycarbonylamino)oxane-2-carbonyl]amino]propanoate with MolForge

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Related Compounds

benzyl N-[(2S,3R,4R,5S,6S)-6-carbamoyl-4,5-dihydroxy-2-phenylmethoxyoxan-3-yl]carbamate
CID 18660929
ethyl 2-[[(2S,3R,4R,5R,6S)-3,4-dihydroxy-5-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-6-phenylmethoxyoxane-2-carbonyl]amino]acetate
CID 101163788
methyl (2S)-2-[[(2S,3R,4R,5R,6S)-3,4-dihydroxy-5-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-6-phenylmethoxyoxane-2-carbonyl]amino]-2-phenylacetate
CID 101163791
[(2R,3S,4R,5R,6S)-3,4-dihydroxy-6-methoxy-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl acetate
CID 11089954
benzyl N-[(1S,3R,4S,5S,6R,7R)-3-methoxy-6,7-bis(phenylmethoxy)-2-oxabicyclo[2.2.1]heptan-5-yl]carbamate
CID 11752172
benzyl N-[(2S,3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-prop-2-enoxyoxan-3-yl]carbamate
CID 67703192
prop-2-enyl N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenylmethoxyoxan-3-yl]carbamate
CID 146306845
methyl 4-[[(1R,2S)-2-[4-[[(1R,2S)-2-[4-[[(1R,2S)-2-(phenylmethoxycarbonylamino)cyclobutanecarbonyl]amino]butanoylamino]cyclobutanecarbonyl]amino]butanoylamino]cyclobutanecarbonyl]amino]butanoate
CID 56950351
benzyl N-[(3R,4R,5R,6S)-2,3,5-trihydroxy-6-methyloxan-4-yl]carbamate
CID 134846363
methyl 3-[[2-[[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]acetyl]amino]propanoate
CID 118927964
benzyl N-[(2S,3S,4R,5R,6S)-2,3,5-trihydroxy-6-methyloxan-4-yl]carbamate
CID 102288757
2,2,2-trichloroethyl N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenylmethoxyoxan-3-yl]carbamate
CID 134811761

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(2S,3R,4R,5R,6S)-3,4-dihydroxy-6-phenylmethoxy-5-(phenylmethoxycarbonylamino)oxane-2-carbonyl]amino]propanoate?
The IUPAC name of methyl 3-[[(2S,3R,4R,5R,6S)-3,4-dihydroxy-6-phenylmethoxy-5-(phenylmethoxycarbonylamino)oxane-2-carbonyl]amino]propanoate (CID 11060193) is methyl 3-[[(2S,3R,4R,5R,6S)-3,4-dihydroxy-6-phenylmethoxy-5-(phenylmethoxycarbonylamino)oxane-2-carbonyl]amino]propanoate.
What is the SMILES notation for methyl 3-[[(2S,3R,4R,5R,6S)-3,4-dihydroxy-6-phenylmethoxy-5-(phenylmethoxycarbonylamino)oxane-2-carbonyl]amino]propanoate?
The canonical SMILES for methyl 3-[[(2S,3R,4R,5R,6S)-3,4-dihydroxy-6-phenylmethoxy-5-(phenylmethoxycarbonylamino)oxane-2-carbonyl]amino]propanoate is COC(=O)CCNC(=O)[C@H]1O[C@H](OCc2ccccc2)[C@H](NC(=O)OCc2ccccc2)[C@@H](O)[C@H]1O.
What is the InChIKey of methyl 3-[[(2S,3R,4R,5R,6S)-3,4-dihydroxy-6-phenylmethoxy-5-(phenylmethoxycarbonylamino)oxane-2-carbonyl]amino]propanoate?
The InChIKey is YATNSKRVJHQWJN-HGUQERDASA-N. The full InChI is InChI=1S/C25H30N2O9/c1-33-18(28)12-13-26-23(31)22-21(30)20(29)19(24(36-22)34-14-16-8-4-2-5-9-16)27-25(32)35-15-17-10-6-3-7-11-17/h2-11,19-22,24,29-30H,12-15H2,1H3,(H,26,31)(H,27,32)/t19-,20-,21-,22+,24+/m1/s1.
What are the key properties of methyl 3-[[(2S,3R,4R,5R,6S)-3,4-dihydroxy-6-phenylmethoxy-5-(phenylmethoxycarbonylamino)oxane-2-carbonyl]amino]propanoate?
methyl 3-[[(2S,3R,4R,5R,6S)-3,4-dihydroxy-6-phenylmethoxy-5-(phenylmethoxycarbonylamino)oxane-2-carbonyl]amino]propanoate has a molecular weight of 502.52 g/mol, XLogP of 0.62, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(2S,3R,4R,5R,6S)-3,4-dihydroxy-6-phenylmethoxy-5-(phenylmethoxycarbonylamino)oxane-2-carbonyl]amino]propanoate is sourced from PubChem (CID 11060193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).