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

C26H33NO14 — CID 101094694

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

methyl (2S)-2-(phenylmethoxycarbonylamino)-3-[(3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropanoate (PubChem CID 101094694) has the molecular formula C26H33NO14 and a molecular weight of 583.54 g/mol. Its IUPAC name is methyl (2S)-2-(phenylmethoxycarbonylamino)-3-[(3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-(phenylmethoxycarbonylamino)-3-[(3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropanoate
• PubChem CID: 101094694
• Molecular Formula: C26H33NO14
• Molecular Weight: 583.54 g/mol
• Exact Mass: 583.19
• IUPAC Name: methyl (2S)-2-(phenylmethoxycarbonylamino)-3-[(3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropanoate
• SMILES: COC(=O)[C@H](COC1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C26H33NO14/c1-14(28)35-13-20-21(38-15(2)29)22(39-16(3)30)23(40-17(4)31)25(41-20)36-12-19(24(32)34-5)27-26(33)37-11-18-9-7-6-8-10-18/h6-10,19-23,25H,11-13H2,1-5H3,(H,27,33)/t19-,20+,21+,22-,23+,25?/m0/s1
• InChIKey: XMOPCRVAXHIYBW-RQNSRBKMSA-N
• XLogP: 0.55
• TPSA: 188.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.54
LogP ≤ 5	0.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(phenylmethoxycarbonylamino)-3-[(3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropanoate?

The IUPAC name of methyl (2S)-2-(phenylmethoxycarbonylamino)-3-[(3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropanoate (CID 101094694) is methyl (2S)-2-(phenylmethoxycarbonylamino)-3-[(3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropanoate.

What is the SMILES notation for methyl (2S)-2-(phenylmethoxycarbonylamino)-3-[(3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropanoate?

The canonical SMILES for methyl (2S)-2-(phenylmethoxycarbonylamino)-3-[(3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropanoate is COC(=O)[C@H](COC1O[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 (2S)-2-(phenylmethoxycarbonylamino)-3-[(3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropanoate?

The InChIKey is XMOPCRVAXHIYBW-RQNSRBKMSA-N. The full InChI is InChI=1S/C26H33NO14/c1-14(28)35-13-20-21(38-15(2)29)22(39-16(3)30)23(40-17(4)31)25(41-20)36-12-19(24(32)34-5)27-26(33)37-11-18-9-7-6-8-10-18/h6-10,19-23,25H,11-13H2,1-5H3,(H,27,33)/t19-,20+,21+,22-,23+,25?/m0/s1.

What are the key properties of methyl (2S)-2-(phenylmethoxycarbonylamino)-3-[(3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropanoate?

methyl (2S)-2-(phenylmethoxycarbonylamino)-3-[(3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropanoate has a molecular weight of 583.54 g/mol, XLogP of 0.55, 12 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-(phenylmethoxycarbonylamino)-3-[(3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropanoate is sourced from PubChem (CID 101094694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).