methyl 2-(phenylmethoxycarbonylamino)-3-[(2R,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]propanoate

C26H33NO13 — CID 102008751

IUPACmethyl 2-(phenylmethoxycarbonylamino)-3-[(2R,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]propanoate
SMILESCOC(=O)C(C[C@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O)NC(=O)OCc1ccccc1
InChIInChI=1S/C26H33NO13/c1-14(28)35-13-21-23(38-16(3)30)24(39-17(4)31)22(37-15(2)29)20(40-21)11-19(25(32)34-5)27-26(33)36-12-18-9-7-6-8-10-18/h6-10,19-24H,11-13H2,1-5H3,(H,27,33)/t19?,20-,21-,22+,23-,24-/m1/s1
InChIKeyPNKYCTPKGWVAMU-PDYRQOBPSA-N
MW567.54 g/mol
LogP0.97
Rot. Bonds11

About methyl 2-(phenylmethoxycarbonylamino)-3-[(2R,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]propanoate

methyl 2-(phenylmethoxycarbonylamino)-3-[(2R,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]propanoate (PubChem CID 102008751) has the molecular formula C26H33NO13 and a molecular weight of 567.54 g/mol. Its IUPAC name is methyl 2-(phenylmethoxycarbonylamino)-3-[(2R,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]propanoate.

Molecular Properties

Compound Namemethyl 2-(phenylmethoxycarbonylamino)-3-[(2R,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]propanoate
PubChem CID102008751
Molecular FormulaC26H33NO13
Molecular Weight567.54 g/mol
Exact Mass567.20
IUPAC Namemethyl 2-(phenylmethoxycarbonylamino)-3-[(2R,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]propanoate
SMILESCOC(=O)C(C[C@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O)NC(=O)OCc1ccccc1
InChIInChI=1S/C26H33NO13/c1-14(28)35-13-21-23(38-16(3)30)24(39-17(4)31)22(37-15(2)29)20(40-21)11-19(25(32)34-5)27-26(33)36-12-18-9-7-6-8-10-18/h6-10,19-24H,11-13H2,1-5H3,(H,27,33)/t19?,20-,21-,22+,23-,24-/m1/s1
InChIKeyPNKYCTPKGWVAMU-PDYRQOBPSA-N
XLogP0.97
TPSA179.06 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.54
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-2-(phenylmethoxycarbonylamino)-3-[(3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropanoate
CID 101094694
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
benzyl (2S)-4-oxo-2-(phenylmethoxycarbonylamino)-4-[[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]amino]butanoate
CID 23242024
methyl (2S)-4-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanyl-2-(phenylmethoxycarbonylamino)butanoate
CID 102416474
[(2R,3S,4R,5R,6S)-3,4-diacetyloxy-6-methoxy-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl acetate
CID 13474538
[(2R,3S,4S,5R,6R)-3,4,6-triacetyloxy-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl acetate
CID 46837292
[(2R,3S,4R,5R,6R)-3,4,6-triacetyloxy-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl acetate
CID 2747766
[(2S,3S,4R,5R,6R)-3,4,6-triacetyloxy-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl acetate
CID 125125539
methyl 7-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-methoxyoxolan-2-yl]-2,5-bis(phenylmethoxycarbonylamino)heptanoate
CID 10532359
2-methoxyethyl (2S)-4-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]amino]-4-oxo-2-(phenylmethoxycarbonylamino)butanoate
CID 102092242
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
methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropanoate
CID 101340726

Frequently Asked Questions

What is the IUPAC name of methyl 2-(phenylmethoxycarbonylamino)-3-[(2R,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]propanoate?
The IUPAC name of methyl 2-(phenylmethoxycarbonylamino)-3-[(2R,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]propanoate (CID 102008751) is methyl 2-(phenylmethoxycarbonylamino)-3-[(2R,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]propanoate.
What is the SMILES notation for methyl 2-(phenylmethoxycarbonylamino)-3-[(2R,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]propanoate?
The canonical SMILES for methyl 2-(phenylmethoxycarbonylamino)-3-[(2R,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]propanoate is COC(=O)C(C[C@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O)NC(=O)OCc1ccccc1.
What is the InChIKey of methyl 2-(phenylmethoxycarbonylamino)-3-[(2R,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]propanoate?
The InChIKey is PNKYCTPKGWVAMU-PDYRQOBPSA-N. The full InChI is InChI=1S/C26H33NO13/c1-14(28)35-13-21-23(38-16(3)30)24(39-17(4)31)22(37-15(2)29)20(40-21)11-19(25(32)34-5)27-26(33)36-12-18-9-7-6-8-10-18/h6-10,19-24H,11-13H2,1-5H3,(H,27,33)/t19?,20-,21-,22+,23-,24-/m1/s1.
What are the key properties of methyl 2-(phenylmethoxycarbonylamino)-3-[(2R,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]propanoate?
methyl 2-(phenylmethoxycarbonylamino)-3-[(2R,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]propanoate has a molecular weight of 567.54 g/mol, XLogP of 0.97, 11 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(phenylmethoxycarbonylamino)-3-[(2R,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]propanoate is sourced from PubChem (CID 102008751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).