tert-butyl (3S)-4-[3-[(1R)-3-(3,4-dimethoxyphenyl)-1-hydroxypropyl]anilino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate

C40H44N2O8 — CID 150861641

About tert-butyl (3S)-4-[3-[(1R)-3-(3,4-dimethoxyphenyl)-1-hydroxypropyl]anilino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate

tert-butyl (3S)-4-[3-[(1R)-3-(3,4-dimethoxyphenyl)-1-hydroxypropyl]anilino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate (PubChem CID 150861641) has the molecular formula C40H44N2O8 and a molecular weight of 680.80 g/mol. Its IUPAC name is tert-butyl (3S)-4-[3-[(1R)-3-(3,4-dimethoxyphenyl)-1-hydroxypropyl]anilino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate.

Molecular Properties

• Compound Name: tert-butyl (3S)-4-[3-[(1R)-3-(3,4-dimethoxyphenyl)-1-hydroxypropyl]anilino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate
• PubChem CID: 150861641
• Molecular Formula: C40H44N2O8
• Molecular Weight: 680.80 g/mol
• Exact Mass: 680.31
• IUPAC Name: tert-butyl (3S)-4-[3-[(1R)-3-(3,4-dimethoxyphenyl)-1-hydroxypropyl]anilino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate
• SMILES: COc1ccc(CC[C@@H](O)c2cccc(NC(=O)[C@H](CC(=O)OC(C)(C)C)NC(=O)OCC3c4ccccc4-c4ccccc43)c2)cc1OC
• InChI: InChI=1S/C40H44N2O8/c1-40(2,3)50-37(44)23-33(42-39(46)49-24-32-30-15-8-6-13-28(30)29-14-7-9-16-31(29)32)38(45)41-27-12-10-11-26(22-27)34(43)19-17-25-18-20-35(47-4)36(21-25)48-5/h6-16,18,20-22,32-34,43H,17,19,23-24H2,1-5H3,(H,41,45)(H,42,46)/t33-,34+/m0/s1
• InChIKey: KSDRBZUEVMKGQW-SZAHLOSFSA-N
• XLogP: 6.95
• TPSA: 132.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.80
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-4-[3-[(1R)-3-(3,4-dimethoxyphenyl)-1-hydroxypropyl]anilino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate?

The IUPAC name of tert-butyl (3S)-4-[3-[(1R)-3-(3,4-dimethoxyphenyl)-1-hydroxypropyl]anilino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate (CID 150861641) is tert-butyl (3S)-4-[3-[(1R)-3-(3,4-dimethoxyphenyl)-1-hydroxypropyl]anilino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate.

What is the SMILES notation for tert-butyl (3S)-4-[3-[(1R)-3-(3,4-dimethoxyphenyl)-1-hydroxypropyl]anilino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate?

The canonical SMILES for tert-butyl (3S)-4-[3-[(1R)-3-(3,4-dimethoxyphenyl)-1-hydroxypropyl]anilino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate is COc1ccc(CC[C@@H](O)c2cccc(NC(=O)[C@H](CC(=O)OC(C)(C)C)NC(=O)OCC3c4ccccc4-c4ccccc43)c2)cc1OC.

What is the InChIKey of tert-butyl (3S)-4-[3-[(1R)-3-(3,4-dimethoxyphenyl)-1-hydroxypropyl]anilino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate?

The InChIKey is KSDRBZUEVMKGQW-SZAHLOSFSA-N. The full InChI is InChI=1S/C40H44N2O8/c1-40(2,3)50-37(44)23-33(42-39(46)49-24-32-30-15-8-6-13-28(30)29-14-7-9-16-31(29)32)38(45)41-27-12-10-11-26(22-27)34(43)19-17-25-18-20-35(47-4)36(21-25)48-5/h6-16,18,20-22,32-34,43H,17,19,23-24H2,1-5H3,(H,41,45)(H,42,46)/t33-,34+/m0/s1.

What are the key properties of tert-butyl (3S)-4-[3-[(1R)-3-(3,4-dimethoxyphenyl)-1-hydroxypropyl]anilino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate?

tert-butyl (3S)-4-[3-[(1R)-3-(3,4-dimethoxyphenyl)-1-hydroxypropyl]anilino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate has a molecular weight of 680.80 g/mol, XLogP of 6.95, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-4-[3-[(1R)-3-(3,4-dimethoxyphenyl)-1-hydroxypropyl]anilino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate is sourced from PubChem (CID 150861641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).