5-oxo-5-[1-(propan-2-ylamino)-3-(2-prop-2-enylphenoxy)propan-2-yl]oxypentanoic acid

C20H29NO5 — CID 15615402

IUPAC5-oxo-5-[1-(propan-2-ylamino)-3-(2-prop-2-enylphenoxy)propan-2-yl]oxypentanoic acid
SMILESC=CCc1ccccc1OCC(CNC(C)C)OC(=O)CCCC(=O)O
InChIInChI=1S/C20H29NO5/c1-4-8-16-9-5-6-10-18(16)25-14-17(13-21-15(2)3)26-20(24)12-7-11-19(22)23/h4-6,9-10,15,17,21H,1,7-8,11-14H2,2-3H3,(H,22,23)
InChIKeyKNEJJHKHIRRGIJ-UHFFFAOYSA-N
MW363.45 g/mol
LogP2.96
Rot. Bonds13

About 5-oxo-5-[1-(propan-2-ylamino)-3-(2-prop-2-enylphenoxy)propan-2-yl]oxypentanoic acid

5-oxo-5-[1-(propan-2-ylamino)-3-(2-prop-2-enylphenoxy)propan-2-yl]oxypentanoic acid (PubChem CID 15615402) has the molecular formula C20H29NO5 and a molecular weight of 363.45 g/mol. Its IUPAC name is 5-oxo-5-[1-(propan-2-ylamino)-3-(2-prop-2-enylphenoxy)propan-2-yl]oxypentanoic acid.

Molecular Properties

Compound Name5-oxo-5-[1-(propan-2-ylamino)-3-(2-prop-2-enylphenoxy)propan-2-yl]oxypentanoic acid
PubChem CID15615402
Molecular FormulaC20H29NO5
Molecular Weight363.45 g/mol
Exact Mass363.20
IUPAC Name5-oxo-5-[1-(propan-2-ylamino)-3-(2-prop-2-enylphenoxy)propan-2-yl]oxypentanoic acid
SMILESC=CCc1ccccc1OCC(CNC(C)C)OC(=O)CCCC(=O)O
InChIInChI=1S/C20H29NO5/c1-4-8-16-9-5-6-10-18(16)25-14-17(13-21-15(2)3)26-20(24)12-7-11-19(22)23/h4-6,9-10,15,17,21H,1,7-8,11-14H2,2-3H3,(H,22,23)
InChIKeyKNEJJHKHIRRGIJ-UHFFFAOYSA-N
XLogP2.96
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.45
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-propan-2-yl-3-(2-prop-2-enylphenoxy)-2-trimethylsilyloxypropan-1-amine
CID 551707
2,3-dihydroxybutanedioic acid;1-(propan-2-ylamino)-3-(2-prop-2-enylphenoxy)propan-2-ol
CID 66615141
[1-(propan-2-ylamino)-3-(2-prop-2-enylphenoxy)propan-2-yl] nitrate
CID 11565574
[1-(propan-2-ylamino)-3-(2-prop-2-enoxyphenoxy)propan-2-yl] acetate
CID 10425337
methyl 4-(2-prop-2-enylphenoxy)butanoate
CID 43608103
3-methoxy-N-propan-2-yl-2-(2-prop-2-enylphenoxy)propan-1-amine
CID 103228640
3-[2-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]propanoic acid
CID 21253509
2-acetamido-3-(2-prop-2-enylphenoxy)propanoic acid
CID 65442202
methyl 2-bromo-3-(2-prop-2-enylphenoxy)propanoate
CID 81092362
[1-piperidin-1-ium-1-yl-3-(2-prop-2-enylphenoxy)propan-2-yl] acetate
CID 5124164
[(2R)-1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-yl] acetate
CID 11077480
(NE)-N-[1-(propan-2-ylamino)-3-(2-prop-2-enylphenoxy)propan-2-ylidene]hydroxylamine
CID 5489436

Frequently Asked Questions

What is the IUPAC name of 5-oxo-5-[1-(propan-2-ylamino)-3-(2-prop-2-enylphenoxy)propan-2-yl]oxypentanoic acid?
The IUPAC name of 5-oxo-5-[1-(propan-2-ylamino)-3-(2-prop-2-enylphenoxy)propan-2-yl]oxypentanoic acid (CID 15615402) is 5-oxo-5-[1-(propan-2-ylamino)-3-(2-prop-2-enylphenoxy)propan-2-yl]oxypentanoic acid.
What is the SMILES notation for 5-oxo-5-[1-(propan-2-ylamino)-3-(2-prop-2-enylphenoxy)propan-2-yl]oxypentanoic acid?
The canonical SMILES for 5-oxo-5-[1-(propan-2-ylamino)-3-(2-prop-2-enylphenoxy)propan-2-yl]oxypentanoic acid is C=CCc1ccccc1OCC(CNC(C)C)OC(=O)CCCC(=O)O.
What is the InChIKey of 5-oxo-5-[1-(propan-2-ylamino)-3-(2-prop-2-enylphenoxy)propan-2-yl]oxypentanoic acid?
The InChIKey is KNEJJHKHIRRGIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO5/c1-4-8-16-9-5-6-10-18(16)25-14-17(13-21-15(2)3)26-20(24)12-7-11-19(22)23/h4-6,9-10,15,17,21H,1,7-8,11-14H2,2-3H3,(H,22,23).
What are the key properties of 5-oxo-5-[1-(propan-2-ylamino)-3-(2-prop-2-enylphenoxy)propan-2-yl]oxypentanoic acid?
5-oxo-5-[1-(propan-2-ylamino)-3-(2-prop-2-enylphenoxy)propan-2-yl]oxypentanoic acid has a molecular weight of 363.45 g/mol, XLogP of 2.96, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxo-5-[1-(propan-2-ylamino)-3-(2-prop-2-enylphenoxy)propan-2-yl]oxypentanoic acid is sourced from PubChem (CID 15615402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).