3-[(3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoyl]-5,5-dimethyl-1,3-oxazolidin-2-one

C28H36N2O5 — CID 24745918

IUPAC3-[(3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoyl]-5,5-dimethyl-1,3-oxazolidin-2-one
SMILESC[C@H](c1ccccc1)N(Cc1ccccc1)[C@@H](CC(=O)N1CC(C)(C)OC1=O)[C@H]1COC(C)(C)O1
InChIInChI=1S/C28H36N2O5/c1-20(22-14-10-7-11-15-22)29(17-21-12-8-6-9-13-21)23(24-18-33-28(4,5)34-24)16-25(31)30-19-27(2,3)35-26(30)32/h6-15,20,23-24H,16-19H2,1-5H3/t20-,23+,24-/m1/s1
InChIKeyQEHCGBFSXZSRFY-FGCOXFRFSA-N
MW480.61 g/mol
LogP4.92
Rot. Bonds8

About 3-[(3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoyl]-5,5-dimethyl-1,3-oxazolidin-2-one

3-[(3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoyl]-5,5-dimethyl-1,3-oxazolidin-2-one (PubChem CID 24745918) has the molecular formula C28H36N2O5 and a molecular weight of 480.61 g/mol. Its IUPAC name is 3-[(3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoyl]-5,5-dimethyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name3-[(3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoyl]-5,5-dimethyl-1,3-oxazolidin-2-one
PubChem CID24745918
Molecular FormulaC28H36N2O5
Molecular Weight480.61 g/mol
Exact Mass480.26
IUPAC Name3-[(3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoyl]-5,5-dimethyl-1,3-oxazolidin-2-one
SMILESC[C@H](c1ccccc1)N(Cc1ccccc1)[C@@H](CC(=O)N1CC(C)(C)OC1=O)[C@H]1COC(C)(C)O1
InChIInChI=1S/C28H36N2O5/c1-20(22-14-10-7-11-15-22)29(17-21-12-8-6-9-13-21)23(24-18-33-28(4,5)34-24)16-25(31)30-19-27(2,3)35-26(30)32/h6-15,20,23-24H,16-19H2,1-5H3/t20-,23+,24-/m1/s1
InChIKeyQEHCGBFSXZSRFY-FGCOXFRFSA-N
XLogP4.92
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.61
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-[(3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoyl]-5,5-dimethyl-1,3-oxazolidin-2-one with MolForge

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Related Compounds

tert-butyl (3R)-3-[benzyl-[(1S)-1-phenylethyl]amino]-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
CID 24745913
5,5-dimethyl-3-[(2S)-2-methyl-3-phenylpropanoyl]-1,3-oxazolidin-2-one
CID 100950638
5,5-dimethyl-3-(3-phenylpropanoyl)-1,3-oxazolidin-2-one
CID 11064736
N-benzyl-N-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]hydroxylamine;N-benzyl-N-[(1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]hydroxylamine
CID 158740131
N-benzyl-N-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylpropyl]hydroxylamine
CID 11425957
3-[(3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(phenylmethoxyamino)propanoyl]-1,3-oxazolidin-2-one
CID 11013955
benzyl-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-methylsulfanylpropyl]carbamic acid
CID 66953257
3-[benzyl(1-phenylethyl)amino]butanoic acid
CID 19790414
N-benzyl-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)-(furan-2-yl)methyl]hydroxylamine
CID 4669755
tert-butyl N-benzyl-N-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)propyl]carbamate
CID 174577051
tert-butyl N-benzyl-N-[(1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl]carbamate
CID 102179525
(1S,2R)-N,N-dibenzyl-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylbut-3-en-1-amine
CID 102426126

Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoyl]-5,5-dimethyl-1,3-oxazolidin-2-one?
The IUPAC name of 3-[(3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoyl]-5,5-dimethyl-1,3-oxazolidin-2-one (CID 24745918) is 3-[(3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoyl]-5,5-dimethyl-1,3-oxazolidin-2-one.
What is the SMILES notation for 3-[(3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoyl]-5,5-dimethyl-1,3-oxazolidin-2-one?
The canonical SMILES for 3-[(3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoyl]-5,5-dimethyl-1,3-oxazolidin-2-one is C[C@H](c1ccccc1)N(Cc1ccccc1)[C@@H](CC(=O)N1CC(C)(C)OC1=O)[C@H]1COC(C)(C)O1.
What is the InChIKey of 3-[(3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoyl]-5,5-dimethyl-1,3-oxazolidin-2-one?
The InChIKey is QEHCGBFSXZSRFY-FGCOXFRFSA-N. The full InChI is InChI=1S/C28H36N2O5/c1-20(22-14-10-7-11-15-22)29(17-21-12-8-6-9-13-21)23(24-18-33-28(4,5)34-24)16-25(31)30-19-27(2,3)35-26(30)32/h6-15,20,23-24H,16-19H2,1-5H3/t20-,23+,24-/m1/s1.
What are the key properties of 3-[(3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoyl]-5,5-dimethyl-1,3-oxazolidin-2-one?
3-[(3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoyl]-5,5-dimethyl-1,3-oxazolidin-2-one has a molecular weight of 480.61 g/mol, XLogP of 4.92, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoyl]-5,5-dimethyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 24745918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).