tert-butyl (3S,4R)-4-[benzyl-[(1S)-1-phenylethyl]amino]-3-[(5-oxo-2H-furan-4-yl)methyl]oxolane-3-carboxylate

C29H35NO5 — CID 11352028

IUPACtert-butyl (3S,4R)-4-[benzyl-[(1S)-1-phenylethyl]amino]-3-[(5-oxo-2H-furan-4-yl)methyl]oxolane-3-carboxylate
SMILESC[C@@H](c1ccccc1)N(Cc1ccccc1)[C@H]1COC[C@@]1(CC1=CCOC1=O)C(=O)OC(C)(C)C
InChIInChI=1S/C29H35NO5/c1-21(23-13-9-6-10-14-23)30(18-22-11-7-5-8-12-22)25-19-33-20-29(25,27(32)35-28(2,3)4)17-24-15-16-34-26(24)31/h5-15,21,25H,16-20H2,1-4H3/t21-,25-,29+/m0/s1
InChIKeyLLUJOCSTRZQLFJ-KNRJGFMHSA-N
MW477.60 g/mol
LogP4.85
Rot. Bonds8

About tert-butyl (3S,4R)-4-[benzyl-[(1S)-1-phenylethyl]amino]-3-[(5-oxo-2H-furan-4-yl)methyl]oxolane-3-carboxylate

tert-butyl (3S,4R)-4-[benzyl-[(1S)-1-phenylethyl]amino]-3-[(5-oxo-2H-furan-4-yl)methyl]oxolane-3-carboxylate (PubChem CID 11352028) has the molecular formula C29H35NO5 and a molecular weight of 477.60 g/mol. Its IUPAC name is tert-butyl (3S,4R)-4-[benzyl-[(1S)-1-phenylethyl]amino]-3-[(5-oxo-2H-furan-4-yl)methyl]oxolane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4R)-4-[benzyl-[(1S)-1-phenylethyl]amino]-3-[(5-oxo-2H-furan-4-yl)methyl]oxolane-3-carboxylate
PubChem CID11352028
Molecular FormulaC29H35NO5
Molecular Weight477.60 g/mol
Exact Mass477.25
IUPAC Nametert-butyl (3S,4R)-4-[benzyl-[(1S)-1-phenylethyl]amino]-3-[(5-oxo-2H-furan-4-yl)methyl]oxolane-3-carboxylate
SMILESC[C@@H](c1ccccc1)N(Cc1ccccc1)[C@H]1COC[C@@]1(CC1=CCOC1=O)C(=O)OC(C)(C)C
InChIInChI=1S/C29H35NO5/c1-21(23-13-9-6-10-14-23)30(18-22-11-7-5-8-12-22)25-19-33-20-29(25,27(32)35-28(2,3)4)17-24-15-16-34-26(24)31/h5-15,21,25H,16-20H2,1-4H3/t21-,25-,29+/m0/s1
InChIKeyLLUJOCSTRZQLFJ-KNRJGFMHSA-N
XLogP4.85
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.60
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4R)-4-[benzyl-[(1S)-1-phenylethyl]amino]-3-[(5-oxo-2H-furan-4-yl)methyl]oxolane-3-carboxylate?
The IUPAC name of tert-butyl (3S,4R)-4-[benzyl-[(1S)-1-phenylethyl]amino]-3-[(5-oxo-2H-furan-4-yl)methyl]oxolane-3-carboxylate (CID 11352028) is tert-butyl (3S,4R)-4-[benzyl-[(1S)-1-phenylethyl]amino]-3-[(5-oxo-2H-furan-4-yl)methyl]oxolane-3-carboxylate.
What is the SMILES notation for tert-butyl (3S,4R)-4-[benzyl-[(1S)-1-phenylethyl]amino]-3-[(5-oxo-2H-furan-4-yl)methyl]oxolane-3-carboxylate?
The canonical SMILES for tert-butyl (3S,4R)-4-[benzyl-[(1S)-1-phenylethyl]amino]-3-[(5-oxo-2H-furan-4-yl)methyl]oxolane-3-carboxylate is C[C@@H](c1ccccc1)N(Cc1ccccc1)[C@H]1COC[C@@]1(CC1=CCOC1=O)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (3S,4R)-4-[benzyl-[(1S)-1-phenylethyl]amino]-3-[(5-oxo-2H-furan-4-yl)methyl]oxolane-3-carboxylate?
The InChIKey is LLUJOCSTRZQLFJ-KNRJGFMHSA-N. The full InChI is InChI=1S/C29H35NO5/c1-21(23-13-9-6-10-14-23)30(18-22-11-7-5-8-12-22)25-19-33-20-29(25,27(32)35-28(2,3)4)17-24-15-16-34-26(24)31/h5-15,21,25H,16-20H2,1-4H3/t21-,25-,29+/m0/s1.
What are the key properties of tert-butyl (3S,4R)-4-[benzyl-[(1S)-1-phenylethyl]amino]-3-[(5-oxo-2H-furan-4-yl)methyl]oxolane-3-carboxylate?
tert-butyl (3S,4R)-4-[benzyl-[(1S)-1-phenylethyl]amino]-3-[(5-oxo-2H-furan-4-yl)methyl]oxolane-3-carboxylate has a molecular weight of 477.60 g/mol, XLogP of 4.85, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4R)-4-[benzyl-[(1S)-1-phenylethyl]amino]-3-[(5-oxo-2H-furan-4-yl)methyl]oxolane-3-carboxylate is sourced from PubChem (CID 11352028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).