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

C20H29NO5 — CID 70435438

IUPAC4-[3-(2,2-dimethyl-1,3-dioxolan-4-yl)propylamino]-3-oxo-6-phenylhexanoic acid
SMILESCC1(C)OCC(CCCNC(CCc2ccccc2)C(=O)CC(=O)O)O1
InChIInChI=1S/C20H29NO5/c1-20(2)25-14-16(26-20)9-6-12-21-17(18(22)13-19(23)24)11-10-15-7-4-3-5-8-15/h3-5,7-8,16-17,21H,6,9-14H2,1-2H3,(H,23,24)
InChIKeyJYPREBYWAGIJBZ-UHFFFAOYSA-N
MW363.45 g/mol
LogP2.55
Rot. Bonds11

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

4-[3-(2,2-dimethyl-1,3-dioxolan-4-yl)propylamino]-3-oxo-6-phenylhexanoic acid (PubChem CID 70435438) has the molecular formula C20H29NO5 and a molecular weight of 363.45 g/mol. Its IUPAC name is 4-[3-(2,2-dimethyl-1,3-dioxolan-4-yl)propylamino]-3-oxo-6-phenylhexanoic acid.

Molecular Properties

Compound Name4-[3-(2,2-dimethyl-1,3-dioxolan-4-yl)propylamino]-3-oxo-6-phenylhexanoic acid
PubChem CID70435438
Molecular FormulaC20H29NO5
Molecular Weight363.45 g/mol
Exact Mass363.20
IUPAC Name4-[3-(2,2-dimethyl-1,3-dioxolan-4-yl)propylamino]-3-oxo-6-phenylhexanoic acid
SMILESCC1(C)OCC(CCCNC(CCc2ccccc2)C(=O)CC(=O)O)O1
InChIInChI=1S/C20H29NO5/c1-20(2)25-14-16(26-20)9-6-12-21-17(18(22)13-19(23)24)11-10-15-7-4-3-5-8-15/h3-5,7-8,16-17,21H,6,9-14H2,1-2H3,(H,23,24)
InChIKeyJYPREBYWAGIJBZ-UHFFFAOYSA-N
XLogP2.55
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.45
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(2,2-dimethyl-1,3-dioxolan-4-yl)propylamino]-3-oxo-6-phenylhexanoic acid?
The IUPAC name of 4-[3-(2,2-dimethyl-1,3-dioxolan-4-yl)propylamino]-3-oxo-6-phenylhexanoic acid (CID 70435438) is 4-[3-(2,2-dimethyl-1,3-dioxolan-4-yl)propylamino]-3-oxo-6-phenylhexanoic acid.
What is the SMILES notation for 4-[3-(2,2-dimethyl-1,3-dioxolan-4-yl)propylamino]-3-oxo-6-phenylhexanoic acid?
The canonical SMILES for 4-[3-(2,2-dimethyl-1,3-dioxolan-4-yl)propylamino]-3-oxo-6-phenylhexanoic acid is CC1(C)OCC(CCCNC(CCc2ccccc2)C(=O)CC(=O)O)O1.
What is the InChIKey of 4-[3-(2,2-dimethyl-1,3-dioxolan-4-yl)propylamino]-3-oxo-6-phenylhexanoic acid?
The InChIKey is JYPREBYWAGIJBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO5/c1-20(2)25-14-16(26-20)9-6-12-21-17(18(22)13-19(23)24)11-10-15-7-4-3-5-8-15/h3-5,7-8,16-17,21H,6,9-14H2,1-2H3,(H,23,24).
What are the key properties of 4-[3-(2,2-dimethyl-1,3-dioxolan-4-yl)propylamino]-3-oxo-6-phenylhexanoic acid?
4-[3-(2,2-dimethyl-1,3-dioxolan-4-yl)propylamino]-3-oxo-6-phenylhexanoic acid has a molecular weight of 363.45 g/mol, XLogP of 2.55, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2,2-dimethyl-1,3-dioxolan-4-yl)propylamino]-3-oxo-6-phenylhexanoic acid is sourced from PubChem (CID 70435438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).