tert-butyl 3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate

C32H45NO6 — CID 138973735

IUPACtert-butyl 3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
SMILESC[C@H](c1ccccc1)N(Cc1ccccc1)C(CC(=O)OC(C)(C)C)[C@H]1OC(C)(C)O[C@@H]1[C@H]1COC(C)(C)O1
InChIInChI=1S/C32H45NO6/c1-22(24-17-13-10-14-18-24)33(20-23-15-11-9-12-16-23)25(19-27(34)37-30(2,3)4)28-29(39-32(7,8)38-28)26-21-35-31(5,6)36-26/h9-18,22,25-26,28-29H,19-21H2,1-8H3/t22-,25?,26-,28-,29-/m1/s1
InChIKeyGUQCNJAQPWGTES-CCMFIFOESA-N
MW539.71 g/mol
LogP6.02
Rot. Bonds9

About tert-butyl 3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate

tert-butyl 3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate (PubChem CID 138973735) has the molecular formula C32H45NO6 and a molecular weight of 539.71 g/mol. Its IUPAC name is tert-butyl 3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
PubChem CID138973735
Molecular FormulaC32H45NO6
Molecular Weight539.71 g/mol
Exact Mass539.32
IUPAC Nametert-butyl 3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
SMILESC[C@H](c1ccccc1)N(Cc1ccccc1)C(CC(=O)OC(C)(C)C)[C@H]1OC(C)(C)O[C@@H]1[C@H]1COC(C)(C)O1
InChIInChI=1S/C32H45NO6/c1-22(24-17-13-10-14-18-24)33(20-23-15-11-9-12-16-23)25(19-27(34)37-30(2,3)4)28-29(39-32(7,8)38-28)26-21-35-31(5,6)36-26/h9-18,22,25-26,28-29H,19-21H2,1-8H3/t22-,25?,26-,28-,29-/m1/s1
InChIKeyGUQCNJAQPWGTES-CCMFIFOESA-N
XLogP6.02
TPSA66.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.71
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate?
The IUPAC name of tert-butyl 3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate (CID 138973735) is tert-butyl 3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate.
What is the SMILES notation for tert-butyl 3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate?
The canonical SMILES for tert-butyl 3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate is C[C@H](c1ccccc1)N(Cc1ccccc1)C(CC(=O)OC(C)(C)C)[C@H]1OC(C)(C)O[C@@H]1[C@H]1COC(C)(C)O1.
What is the InChIKey of tert-butyl 3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate?
The InChIKey is GUQCNJAQPWGTES-CCMFIFOESA-N. The full InChI is InChI=1S/C32H45NO6/c1-22(24-17-13-10-14-18-24)33(20-23-15-11-9-12-16-23)25(19-27(34)37-30(2,3)4)28-29(39-32(7,8)38-28)26-21-35-31(5,6)36-26/h9-18,22,25-26,28-29H,19-21H2,1-8H3/t22-,25?,26-,28-,29-/m1/s1.
What are the key properties of tert-butyl 3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate?
tert-butyl 3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate has a molecular weight of 539.71 g/mol, XLogP of 6.02, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate is sourced from PubChem (CID 138973735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).