benzyl (2S)-4-oxo-2-(phenylmethoxycarbonylamino)-4-[[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]amino]butanoate

C33H38N2O14 — CID 23242024

About benzyl (2S)-4-oxo-2-(phenylmethoxycarbonylamino)-4-[[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]amino]butanoate

benzyl (2S)-4-oxo-2-(phenylmethoxycarbonylamino)-4-[[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]amino]butanoate (PubChem CID 23242024) has the molecular formula C33H38N2O14 and a molecular weight of 686.67 g/mol. Its IUPAC name is benzyl (2S)-4-oxo-2-(phenylmethoxycarbonylamino)-4-[[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]amino]butanoate.

Molecular Properties

• Compound Name: benzyl (2S)-4-oxo-2-(phenylmethoxycarbonylamino)-4-[[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]amino]butanoate
• PubChem CID: 23242024
• Molecular Formula: C33H38N2O14
• Molecular Weight: 686.67 g/mol
• Exact Mass: 686.23
• IUPAC Name: benzyl (2S)-4-oxo-2-(phenylmethoxycarbonylamino)-4-[[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]amino]butanoate
• SMILES: CC(=O)OC[C@H]1O[C@@H](NC(=O)C[C@H](NC(=O)OCc2ccccc2)C(=O)OCc2ccccc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C33H38N2O14/c1-19(36)43-18-26-28(46-20(2)37)29(47-21(3)38)30(48-22(4)39)31(49-26)35-27(40)15-25(32(41)44-16-23-11-7-5-8-12-23)34-33(42)45-17-24-13-9-6-10-14-24/h5-14,25-26,28-31H,15-18H2,1-4H3,(H,34,42)(H,35,40)/t25-,26+,28+,29-,30+,31+/m0/s1
• InChIKey: LFWTULRVBYAGIC-FSGGUYTISA-N
• XLogP: 1.61
• TPSA: 208.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.67
LogP ≤ 5	1.61
H-Bond Donors ≤ 5	2
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 benzyl (2S)-4-oxo-2-(phenylmethoxycarbonylamino)-4-[[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]amino]butanoate?

The IUPAC name of 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) is benzyl (2S)-4-oxo-2-(phenylmethoxycarbonylamino)-4-[[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]amino]butanoate.

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

The canonical SMILES for benzyl (2S)-4-oxo-2-(phenylmethoxycarbonylamino)-4-[[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]amino]butanoate is CC(=O)OC[C@H]1O[C@@H](NC(=O)C[C@H](NC(=O)OCc2ccccc2)C(=O)OCc2ccccc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.

What is the InChIKey of benzyl (2S)-4-oxo-2-(phenylmethoxycarbonylamino)-4-[[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]amino]butanoate?

The InChIKey is LFWTULRVBYAGIC-FSGGUYTISA-N. The full InChI is InChI=1S/C33H38N2O14/c1-19(36)43-18-26-28(46-20(2)37)29(47-21(3)38)30(48-22(4)39)31(49-26)35-27(40)15-25(32(41)44-16-23-11-7-5-8-12-23)34-33(42)45-17-24-13-9-6-10-14-24/h5-14,25-26,28-31H,15-18H2,1-4H3,(H,34,42)(H,35,40)/t25-,26+,28+,29-,30+,31+/m0/s1.

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

benzyl (2S)-4-oxo-2-(phenylmethoxycarbonylamino)-4-[[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]amino]butanoate has a molecular weight of 686.67 g/mol, XLogP of 1.61, 14 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S)-4-oxo-2-(phenylmethoxycarbonylamino)-4-[[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]amino]butanoate is sourced from PubChem (CID 23242024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).