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'}

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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).