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

C28H37NO5 — CID 102433112

IUPACtert-butyl 3-[benzyl(1-phenylethyl)amino]-3-(5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl)propanoate
SMILESCC(c1ccccc1)N(Cc1ccccc1)C(CC(=O)OC(C)(C)C)C1OC(C)(C)OC1C=O
InChIInChI=1S/C28H37NO5/c1-20(22-15-11-8-12-16-22)29(18-21-13-9-7-10-14-21)23(17-25(31)33-27(2,3)4)26-24(19-30)32-28(5,6)34-26/h7-16,19-20,23-24,26H,17-18H2,1-6H3
InChIKeyGTAYHFLCSCUKSK-UHFFFAOYSA-N
MW467.61 g/mol
LogP5.07
Rot. Bonds9

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

tert-butyl 3-[benzyl(1-phenylethyl)amino]-3-(5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl)propanoate (PubChem CID 102433112) has the molecular formula C28H37NO5 and a molecular weight of 467.61 g/mol. Its IUPAC name is tert-butyl 3-[benzyl(1-phenylethyl)amino]-3-(5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl)propanoate.

Molecular Properties

Compound Nametert-butyl 3-[benzyl(1-phenylethyl)amino]-3-(5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl)propanoate
PubChem CID102433112
Molecular FormulaC28H37NO5
Molecular Weight467.61 g/mol
Exact Mass467.27
IUPAC Nametert-butyl 3-[benzyl(1-phenylethyl)amino]-3-(5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl)propanoate
SMILESCC(c1ccccc1)N(Cc1ccccc1)C(CC(=O)OC(C)(C)C)C1OC(C)(C)OC1C=O
InChIInChI=1S/C28H37NO5/c1-20(22-15-11-8-12-16-22)29(18-21-13-9-7-10-14-21)23(17-25(31)33-27(2,3)4)26-24(19-30)32-28(5,6)34-26/h7-16,19-20,23-24,26H,17-18H2,1-6H3
InChIKeyGTAYHFLCSCUKSK-UHFFFAOYSA-N
XLogP5.07
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.61
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze tert-butyl 3-[benzyl(1-phenylethyl)amino]-3-(5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl)propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl (3R)-3-[benzyl-[(1S)-1-phenylethyl]amino]-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
CID 24745913
tert-butyl (3R,4S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-4-[tert-butyl(dimethyl)silyl]oxypentanoate
CID 24745405
tert-butyl (3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-(2-propan-2-ylsulfonylphenyl)propanoate
CID 58789289
tert-butyl (2S,3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-methylbutanoate
CID 131736615
tert-butyl (2R,3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-methylbutanoate
CID 131736616
tert-butyl (2S,3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-hydroxybutanoate
CID 11089968
tert-butyl (3R,4R)-3-[benzyl-[(1S)-1-phenylethyl]amino]-4-triethylsilyloxyhept-6-enoate
CID 132542796
tert-butyl (1R,2S,3S)-1-[benzyl-[(1S)-1-phenylethyl]amino]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,3-dihydro-1H-indene-2-carboxylate
CID 11763272
(E,3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-1-[(2-methylpropan-2-yl)oxy]-3-phenylprop-1-en-1-ol
CID 10364549
tert-butyl (3R)-3-phenyl-3-[[(1S)-1-phenylethyl]-prop-2-enylamino]propanoate
CID 86755237
tert-butyl (2R,3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-phenyl-2-sulfanylpropanoate
CID 102383915
tert-butyl (3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[4-chloro-3-(trifluoromethyl)phenyl]propanoate
CID 122472814

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[benzyl(1-phenylethyl)amino]-3-(5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl)propanoate?
The IUPAC name of tert-butyl 3-[benzyl(1-phenylethyl)amino]-3-(5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl)propanoate (CID 102433112) is tert-butyl 3-[benzyl(1-phenylethyl)amino]-3-(5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl)propanoate.
What is the SMILES notation for tert-butyl 3-[benzyl(1-phenylethyl)amino]-3-(5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl)propanoate?
The canonical SMILES for tert-butyl 3-[benzyl(1-phenylethyl)amino]-3-(5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl)propanoate is CC(c1ccccc1)N(Cc1ccccc1)C(CC(=O)OC(C)(C)C)C1OC(C)(C)OC1C=O.
What is the InChIKey of tert-butyl 3-[benzyl(1-phenylethyl)amino]-3-(5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl)propanoate?
The InChIKey is GTAYHFLCSCUKSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37NO5/c1-20(22-15-11-8-12-16-22)29(18-21-13-9-7-10-14-21)23(17-25(31)33-27(2,3)4)26-24(19-30)32-28(5,6)34-26/h7-16,19-20,23-24,26H,17-18H2,1-6H3.
What are the key properties of tert-butyl 3-[benzyl(1-phenylethyl)amino]-3-(5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl)propanoate?
tert-butyl 3-[benzyl(1-phenylethyl)amino]-3-(5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl)propanoate has a molecular weight of 467.61 g/mol, XLogP of 5.07, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[benzyl(1-phenylethyl)amino]-3-(5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl)propanoate is sourced from PubChem (CID 102433112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).