benzyl N-[(2R)-1-[[(2S,3S,4R,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate

C24H30N2O9 — CID 92959220

IUPACbenzyl N-[(2R)-1-[[(2S,3S,4R,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
SMILESCO[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)OCc2ccccc2)[C@H]1O
InChIInChI=1S/C24H30N2O9/c1-33-23-21(30)19(20(29)18(12-27)35-23)26-22(31)17(11-14-7-9-16(28)10-8-14)25-24(32)34-13-15-5-3-2-4-6-15/h2-10,17-21,23,27-30H,11-13H2,1H3,(H,25,32)(H,26,31)/t17-,18+,19-,20-,21-,23+/m1/s1
InChIKeyJRHLMWZHWXNBLI-UQXXPGKQSA-N
MW490.51 g/mol
LogP-0.20
Rot. Bonds9

About benzyl N-[(2R)-1-[[(2S,3S,4R,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate

benzyl N-[(2R)-1-[[(2S,3S,4R,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate (PubChem CID 92959220) has the molecular formula C24H30N2O9 and a molecular weight of 490.51 g/mol. Its IUPAC name is benzyl N-[(2R)-1-[[(2S,3S,4R,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2R)-1-[[(2S,3S,4R,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
PubChem CID92959220
Molecular FormulaC24H30N2O9
Molecular Weight490.51 g/mol
Exact Mass490.20
IUPAC Namebenzyl N-[(2R)-1-[[(2S,3S,4R,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
SMILESCO[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)OCc2ccccc2)[C@H]1O
InChIInChI=1S/C24H30N2O9/c1-33-23-21(30)19(20(29)18(12-27)35-23)26-22(31)17(11-14-7-9-16(28)10-8-14)25-24(32)34-13-15-5-3-2-4-6-15/h2-10,17-21,23,27-30H,11-13H2,1H3,(H,25,32)(H,26,31)/t17-,18+,19-,20-,21-,23+/m1/s1
InChIKeyJRHLMWZHWXNBLI-UQXXPGKQSA-N
XLogP-0.20
TPSA166.81 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.51
LogP ≤ 5-0.20
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Analyze benzyl N-[(2R)-1-[[(2S,3S,4R,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate with MolForge

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Related Compounds

methyl (2S)-2-[[(2R)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoate
CID 92643296
(2R)-2-[[3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid
CID 45049858
methyl (2R)-2-[[(2S)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 13386580
benzyl 3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 13169996
(2S)-3-hydroxy-2-[[(2S)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid
CID 6992454
benzyl N-[(2S)-4-[(3aR,5S,6S)-5-(hydroxymethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-3-oxo-1-phenylbutan-2-yl]carbamate;benzyl N-[(2S)-4-[(2S,3R,5R)-4-hydroxy-2-(hydroxymethyl)-5-methoxyoxolan-3-yl]-3-oxo-1-phenylbutan-2-yl]carbamate
CID 158289848
benzyl N-[(2S)-1-[[1-(3-methylbut-2-enyl)piperidin-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 56569206
(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-methylbutanoic acid
CID 6992485
methyl 3-phenyl-2-[(4-phenylphenyl)methoxycarbonylamino]propanoate
CID 12990920
methyl 3-hydroxy-2-[[3-(4-hydroxyphenyl)-2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]butanoate
CID 3745904
methyl (2R,3S)-3-hydroxy-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]butanoate
CID 124836090
methyl (2S)-2-[[3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-methylpentanoate
CID 45049892

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2R)-1-[[(2S,3S,4R,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2R)-1-[[(2S,3S,4R,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate (CID 92959220) is benzyl N-[(2R)-1-[[(2S,3S,4R,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2R)-1-[[(2S,3S,4R,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2R)-1-[[(2S,3S,4R,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate is CO[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)OCc2ccccc2)[C@H]1O.
What is the InChIKey of benzyl N-[(2R)-1-[[(2S,3S,4R,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate?
The InChIKey is JRHLMWZHWXNBLI-UQXXPGKQSA-N. The full InChI is InChI=1S/C24H30N2O9/c1-33-23-21(30)19(20(29)18(12-27)35-23)26-22(31)17(11-14-7-9-16(28)10-8-14)25-24(32)34-13-15-5-3-2-4-6-15/h2-10,17-21,23,27-30H,11-13H2,1H3,(H,25,32)(H,26,31)/t17-,18+,19-,20-,21-,23+/m1/s1.
What are the key properties of benzyl N-[(2R)-1-[[(2S,3S,4R,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate?
benzyl N-[(2R)-1-[[(2S,3S,4R,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate has a molecular weight of 490.51 g/mol, XLogP of -0.20, 9 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2R)-1-[[(2S,3S,4R,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 92959220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).