3-[methyl(3-phenylpropanoylperoxycarbonyl)amino]propanoic acid

C14H17NO6 — CID 57097020

IUPAC3-[methyl(3-phenylpropanoylperoxycarbonyl)amino]propanoic acid
SMILESCN(CCC(=O)O)C(=O)OOC(=O)CCc1ccccc1
InChIInChI=1S/C14H17NO6/c1-15(10-9-12(16)17)14(19)21-20-13(18)8-7-11-5-3-2-4-6-11/h2-6H,7-10H2,1H3,(H,16,17)
InChIKeyLEOBMWDEGDQQID-UHFFFAOYSA-N
MW295.29 g/mol
LogP1.62
Rot. Bonds6

About 3-[methyl(3-phenylpropanoylperoxycarbonyl)amino]propanoic acid

3-[methyl(3-phenylpropanoylperoxycarbonyl)amino]propanoic acid (PubChem CID 57097020) has the molecular formula C14H17NO6 and a molecular weight of 295.29 g/mol. Its IUPAC name is 3-[methyl(3-phenylpropanoylperoxycarbonyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[methyl(3-phenylpropanoylperoxycarbonyl)amino]propanoic acid
PubChem CID57097020
Molecular FormulaC14H17NO6
Molecular Weight295.29 g/mol
Exact Mass295.11
IUPAC Name3-[methyl(3-phenylpropanoylperoxycarbonyl)amino]propanoic acid
SMILESCN(CCC(=O)O)C(=O)OOC(=O)CCc1ccccc1
InChIInChI=1S/C14H17NO6/c1-15(10-9-12(16)17)14(19)21-20-13(18)8-7-11-5-3-2-4-6-11/h2-6H,7-10H2,1H3,(H,16,17)
InChIKeyLEOBMWDEGDQQID-UHFFFAOYSA-N
XLogP1.62
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.29
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

[methyl-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]carbamoyl] 3-phenylpropaneperoxoate
CID 57072344
[methyl-[3-(morpholin-4-ylamino)-3-oxopropyl]carbamoyl] 3-phenylpropaneperoxoate
CID 57067194
[methyl-(3-morpholin-4-yl-3-oxopropyl)carbamoyl] 3-phenylpropaneperoxoate
CID 57083909
[methyl-[3-[methyl(pyridin-2-ylmethyl)amino]-3-oxopropyl]carbamoyl] 3-phenylpropaneperoxoate
CID 23166538
propan-2-yl 3-phenylpropaneperoxoate
CID 150450649
[methyl-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]carbamoyl] 3-phenylpropaneperoxoate
CID 56985373
3-phenylpropanoyl 3-phenylpropanoate
CID 13024780
acetylene;methoxymethane;methyl 3-phenylpropanoate
CID 142087261
lanthanum;3-phenylpropanoic acid
CID 174887955
benzyl N-(3-chloro-3-oxopropyl)-N-methylcarbamate
CID 58137041
3-[methyl-(2-oxo-2-phenylmethoxyacetyl)amino]propanoic acid
CID 91242324
6-[methyl(2-phenylethyl)amino]-6-oxohexanoic acid
CID 23043994

Frequently Asked Questions

What is the IUPAC name of 3-[methyl(3-phenylpropanoylperoxycarbonyl)amino]propanoic acid?
The IUPAC name of 3-[methyl(3-phenylpropanoylperoxycarbonyl)amino]propanoic acid (CID 57097020) is 3-[methyl(3-phenylpropanoylperoxycarbonyl)amino]propanoic acid.
What is the SMILES notation for 3-[methyl(3-phenylpropanoylperoxycarbonyl)amino]propanoic acid?
The canonical SMILES for 3-[methyl(3-phenylpropanoylperoxycarbonyl)amino]propanoic acid is CN(CCC(=O)O)C(=O)OOC(=O)CCc1ccccc1.
What is the InChIKey of 3-[methyl(3-phenylpropanoylperoxycarbonyl)amino]propanoic acid?
The InChIKey is LEOBMWDEGDQQID-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO6/c1-15(10-9-12(16)17)14(19)21-20-13(18)8-7-11-5-3-2-4-6-11/h2-6H,7-10H2,1H3,(H,16,17).
What are the key properties of 3-[methyl(3-phenylpropanoylperoxycarbonyl)amino]propanoic acid?
3-[methyl(3-phenylpropanoylperoxycarbonyl)amino]propanoic acid has a molecular weight of 295.29 g/mol, XLogP of 1.62, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl(3-phenylpropanoylperoxycarbonyl)amino]propanoic acid is sourced from PubChem (CID 57097020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).