methyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methyl-3-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl]sulfanylpropanoate

C35H40N2O8S — CID 154707139

About methyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methyl-3-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl]sulfanylpropanoate

methyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methyl-3-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl]sulfanylpropanoate (PubChem CID 154707139) has the molecular formula C35H40N2O8S and a molecular weight of 648.78 g/mol. Its IUPAC name is methyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methyl-3-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl]sulfanylpropanoate.

Molecular Properties

• Compound Name: methyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methyl-3-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl]sulfanylpropanoate
• PubChem CID: 154707139
• Molecular Formula: C35H40N2O8S
• Molecular Weight: 648.78 g/mol
• Exact Mass: 648.25
• IUPAC Name: methyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methyl-3-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl]sulfanylpropanoate
• SMILES: COC(=O)[C@](C)(CSC[C@H](NC(=O)OC(C)(C)C)C(=O)OCc1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21
• InChI: InChI=1S/C35H40N2O8S/c1-34(2,3)45-32(40)36-29(30(38)43-19-23-13-7-6-8-14-23)21-46-22-35(4,31(39)42-5)37-33(41)44-20-28-26-17-11-9-15-24(26)25-16-10-12-18-27(25)28/h6-18,28-29H,19-22H2,1-5H3,(H,36,40)(H,37,41)/t29-,35-/m0/s1
• InChIKey: FDLWUFQATPOQGC-YTWZBVJHSA-N
• XLogP: 5.83
• TPSA: 129.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.78
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methyl-3-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl]sulfanylpropanoate?

The IUPAC name of methyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methyl-3-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl]sulfanylpropanoate (CID 154707139) is methyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methyl-3-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl]sulfanylpropanoate.

What is the SMILES notation for methyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methyl-3-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl]sulfanylpropanoate?

The canonical SMILES for methyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methyl-3-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl]sulfanylpropanoate is COC(=O)[C@](C)(CSC[C@H](NC(=O)OC(C)(C)C)C(=O)OCc1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21.

What is the InChIKey of methyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methyl-3-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl]sulfanylpropanoate?

The InChIKey is FDLWUFQATPOQGC-YTWZBVJHSA-N. The full InChI is InChI=1S/C35H40N2O8S/c1-34(2,3)45-32(40)36-29(30(38)43-19-23-13-7-6-8-14-23)21-46-22-35(4,31(39)42-5)37-33(41)44-20-28-26-17-11-9-15-24(26)25-16-10-12-18-27(25)28/h6-18,28-29H,19-22H2,1-5H3,(H,36,40)(H,37,41)/t29-,35-/m0/s1.

What are the key properties of methyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methyl-3-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl]sulfanylpropanoate?

methyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methyl-3-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl]sulfanylpropanoate has a molecular weight of 648.78 g/mol, XLogP of 5.83, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methyl-3-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl]sulfanylpropanoate is sourced from PubChem (CID 154707139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).