methyl (2R,3S,4S)-2-(acetyloxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxy-3,4-dihydro-2H-pyran-5-carboxylate

C22H29NO8 — CID 101484142

IUPACmethyl (2R,3S,4S)-2-(acetyloxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxy-3,4-dihydro-2H-pyran-5-carboxylate
SMILESCOC(=O)C1=CO[C@H](COC(C)=O)[C@@H](OCc2ccccc2)[C@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C22H29NO8/c1-14(24)28-13-17-19(30-11-15-9-7-6-8-10-15)18(16(12-29-17)20(25)27-5)23-21(26)31-22(2,3)4/h6-10,12,17-19H,11,13H2,1-5H3,(H,23,26)/t17-,18+,19-/m1/s1
InChIKeyLBRRLVSEVHLXAE-CEXWTWQISA-N
MW435.47 g/mol
LogP2.48
Rot. Bonds7

About methyl (2R,3S,4S)-2-(acetyloxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxy-3,4-dihydro-2H-pyran-5-carboxylate

methyl (2R,3S,4S)-2-(acetyloxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxy-3,4-dihydro-2H-pyran-5-carboxylate (PubChem CID 101484142) has the molecular formula C22H29NO8 and a molecular weight of 435.47 g/mol. Its IUPAC name is methyl (2R,3S,4S)-2-(acetyloxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxy-3,4-dihydro-2H-pyran-5-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3S,4S)-2-(acetyloxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxy-3,4-dihydro-2H-pyran-5-carboxylate
PubChem CID101484142
Molecular FormulaC22H29NO8
Molecular Weight435.47 g/mol
Exact Mass435.19
IUPAC Namemethyl (2R,3S,4S)-2-(acetyloxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxy-3,4-dihydro-2H-pyran-5-carboxylate
SMILESCOC(=O)C1=CO[C@H](COC(C)=O)[C@@H](OCc2ccccc2)[C@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C22H29NO8/c1-14(24)28-13-17-19(30-11-15-9-7-6-8-10-15)18(16(12-29-17)20(25)27-5)23-21(26)31-22(2,3)4/h6-10,12,17-19H,11,13H2,1-5H3,(H,23,26)/t17-,18+,19-/m1/s1
InChIKeyLBRRLVSEVHLXAE-CEXWTWQISA-N
XLogP2.48
TPSA109.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.47
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

[(2R,3S,4R,5R,6R)-6-[(1R,2R,3R,5R,6S)-2-[(4-methoxyphenyl)methoxy]-3,4,5,6-tetrakis(phenylmethoxy)cyclohexyl]oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-bis(phenylmethoxy)oxan-2-yl]methyl acetate
CID 177450937
[(2R,3S,4R)-4-hydroxy-3-phenylmethoxy-3,4-dihydro-2H-pyran-2-yl]methyl acetate
CID 67083599
[(3S,4S,6R)-6-hydroxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl acetate
CID 153310904
[(2R,3S,4R,5R,6S)-3,6-dihydroxy-4-phenylmethoxy-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl acetate
CID 13384782
[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-methoxy-3-phenylmethoxyoxan-2-yl]methyl acetate
CID 101415986
benzyl 7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171936690
benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2S,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]propanoate
CID 11964093
[(2S,3S,4S,5S,6S)-3-acetamido-6-methoxy-4,5-bis(phenylmethoxy)oxan-2-yl]methyl acetate
CID 11155323
[(2S,5R)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl acetate
CID 163477744
[(2S,3R,4S,5S,6R)-3,4,5,6-tetrakis(phenylmethoxy)oxan-2-yl]methyl acetate
CID 91699912
[(2R,3R,4R,5S)-3-acetyloxy-6-hydroxy-4,5-bis(phenylmethoxy)oxan-2-yl]methyl acetate
CID 171137897
benzyl (E,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(2R,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]pent-3-enoate
CID 11192992

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S,4S)-2-(acetyloxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxy-3,4-dihydro-2H-pyran-5-carboxylate?
The IUPAC name of methyl (2R,3S,4S)-2-(acetyloxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxy-3,4-dihydro-2H-pyran-5-carboxylate (CID 101484142) is methyl (2R,3S,4S)-2-(acetyloxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxy-3,4-dihydro-2H-pyran-5-carboxylate.
What is the SMILES notation for methyl (2R,3S,4S)-2-(acetyloxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxy-3,4-dihydro-2H-pyran-5-carboxylate?
The canonical SMILES for methyl (2R,3S,4S)-2-(acetyloxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxy-3,4-dihydro-2H-pyran-5-carboxylate is COC(=O)C1=CO[C@H](COC(C)=O)[C@@H](OCc2ccccc2)[C@H]1NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (2R,3S,4S)-2-(acetyloxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxy-3,4-dihydro-2H-pyran-5-carboxylate?
The InChIKey is LBRRLVSEVHLXAE-CEXWTWQISA-N. The full InChI is InChI=1S/C22H29NO8/c1-14(24)28-13-17-19(30-11-15-9-7-6-8-10-15)18(16(12-29-17)20(25)27-5)23-21(26)31-22(2,3)4/h6-10,12,17-19H,11,13H2,1-5H3,(H,23,26)/t17-,18+,19-/m1/s1.
What are the key properties of methyl (2R,3S,4S)-2-(acetyloxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxy-3,4-dihydro-2H-pyran-5-carboxylate?
methyl (2R,3S,4S)-2-(acetyloxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxy-3,4-dihydro-2H-pyran-5-carboxylate has a molecular weight of 435.47 g/mol, XLogP of 2.48, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S,4S)-2-(acetyloxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxy-3,4-dihydro-2H-pyran-5-carboxylate is sourced from PubChem (CID 101484142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).