4-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethylamino]-3-oxo-6-phenylhexanoic acid

C19H27NO5 — CID 70436183

IUPAC4-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethylamino]-3-oxo-6-phenylhexanoic acid
SMILESCC1(C)OCC(CCNC(CCc2ccccc2)C(=O)CC(=O)O)O1
InChIInChI=1S/C19H27NO5/c1-19(2)24-13-15(25-19)10-11-20-16(17(21)12-18(22)23)9-8-14-6-4-3-5-7-14/h3-7,15-16,20H,8-13H2,1-2H3,(H,22,23)
InChIKeyYYUNPCAWEOCNAV-UHFFFAOYSA-N
MW349.43 g/mol
LogP2.16
Rot. Bonds10

About 4-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethylamino]-3-oxo-6-phenylhexanoic acid

4-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethylamino]-3-oxo-6-phenylhexanoic acid (PubChem CID 70436183) has the molecular formula C19H27NO5 and a molecular weight of 349.43 g/mol. Its IUPAC name is 4-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethylamino]-3-oxo-6-phenylhexanoic acid.

Molecular Properties

Compound Name4-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethylamino]-3-oxo-6-phenylhexanoic acid
PubChem CID70436183
Molecular FormulaC19H27NO5
Molecular Weight349.43 g/mol
Exact Mass349.19
IUPAC Name4-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethylamino]-3-oxo-6-phenylhexanoic acid
SMILESCC1(C)OCC(CCNC(CCc2ccccc2)C(=O)CC(=O)O)O1
InChIInChI=1S/C19H27NO5/c1-19(2)24-13-15(25-19)10-11-20-16(17(21)12-18(22)23)9-8-14-6-4-3-5-7-14/h3-7,15-16,20H,8-13H2,1-2H3,(H,22,23)
InChIKeyYYUNPCAWEOCNAV-UHFFFAOYSA-N
XLogP2.16
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 4-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethylamino]-3-oxo-6-phenylhexanoic acid 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

methyl 2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-5-phenylpentanoate
CID 10892135
2,2-dimethyl-4-[2-(4-phenylphenyl)ethyl]-1,3-dioxolane
CID 177308908
3-[[(2S)-2-[[1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-1-oxo-3-phenylpropan-2-yl]amino]-3-phenylpropanoyl]amino]propanoic acid
CID 66701928
(4S)-4-benzyl-2,2-dimethyl-1,3-dioxolane
CID 14271784
(3S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylpentan-2-one
CID 53392738
3-[[(2S)-2-[[1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-3-phenylpropanoyl]amino]propanoic acid
CID 18604342
2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl-triphenylphosphanium bromide
CID 11059758
(2S)-4-phenyl-2-(2-phenylethylamino)butanoic acid
CID 141046981
N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylcarbamoyl]benzamide
CID 3669993
bis[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl] benzene-1,2-dicarboxylate
CID 165344136
N-benzyl-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3,3-dimethylbutanamide
CID 70506294
1-[benzyl(methyl)amino]-5-(2,2-dimethyl-1,3-dioxolan-4-yl)pentan-2-ol
CID 59601516

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethylamino]-3-oxo-6-phenylhexanoic acid?
The IUPAC name of 4-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethylamino]-3-oxo-6-phenylhexanoic acid (CID 70436183) is 4-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethylamino]-3-oxo-6-phenylhexanoic acid.
What is the SMILES notation for 4-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethylamino]-3-oxo-6-phenylhexanoic acid?
The canonical SMILES for 4-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethylamino]-3-oxo-6-phenylhexanoic acid is CC1(C)OCC(CCNC(CCc2ccccc2)C(=O)CC(=O)O)O1.
What is the InChIKey of 4-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethylamino]-3-oxo-6-phenylhexanoic acid?
The InChIKey is YYUNPCAWEOCNAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO5/c1-19(2)24-13-15(25-19)10-11-20-16(17(21)12-18(22)23)9-8-14-6-4-3-5-7-14/h3-7,15-16,20H,8-13H2,1-2H3,(H,22,23).
What are the key properties of 4-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethylamino]-3-oxo-6-phenylhexanoic acid?
4-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethylamino]-3-oxo-6-phenylhexanoic acid has a molecular weight of 349.43 g/mol, XLogP of 2.16, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethylamino]-3-oxo-6-phenylhexanoic acid is sourced from PubChem (CID 70436183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).