3-[methyl-(2-oxo-2-phenylmethoxyacetyl)amino]propanoic acid

C13H15NO5 — CID 91242324

IUPAC3-[methyl-(2-oxo-2-phenylmethoxyacetyl)amino]propanoic acid
SMILESCN(CCC(=O)O)C(=O)C(=O)OCc1ccccc1
InChIInChI=1S/C13H15NO5/c1-14(8-7-11(15)16)12(17)13(18)19-9-10-5-3-2-4-6-10/h2-6H,7-9H2,1H3,(H,15,16)
InChIKeySNJVXRIMTGDYHP-UHFFFAOYSA-N
MW265.26 g/mol
LogP0.66
Rot. Bonds5

About 3-[methyl-(2-oxo-2-phenylmethoxyacetyl)amino]propanoic acid

3-[methyl-(2-oxo-2-phenylmethoxyacetyl)amino]propanoic acid (PubChem CID 91242324) has the molecular formula C13H15NO5 and a molecular weight of 265.26 g/mol. Its IUPAC name is 3-[methyl-(2-oxo-2-phenylmethoxyacetyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[methyl-(2-oxo-2-phenylmethoxyacetyl)amino]propanoic acid
PubChem CID91242324
Molecular FormulaC13H15NO5
Molecular Weight265.26 g/mol
Exact Mass265.10
IUPAC Name3-[methyl-(2-oxo-2-phenylmethoxyacetyl)amino]propanoic acid
SMILESCN(CCC(=O)O)C(=O)C(=O)OCc1ccccc1
InChIInChI=1S/C13H15NO5/c1-14(8-7-11(15)16)12(17)13(18)19-9-10-5-3-2-4-6-10/h2-6H,7-9H2,1H3,(H,15,16)
InChIKeySNJVXRIMTGDYHP-UHFFFAOYSA-N
XLogP0.66
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.26
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl 2-[methyl(propan-2-yl)amino]-2-oxoacetate
CID 155220245
benzyl N-(3-chloro-3-oxopropyl)-N-methylcarbamate
CID 58137041
2-(N-(2-oxo-2-phenylmethoxyacetyl)anilino)acetic acid
CID 68865167
3-[methyl(3-phenylpropanoylperoxycarbonyl)amino]propanoic acid
CID 57097020
4-[3-carboxypropyl-(3-oxo-3-phenylmethoxypropyl)amino]butanoic acid
CID 172554292
benzyl N,N-dimethylcarbamate
CID 12963450
26-oxo-26-phenylmethoxyhexacosanoic acid
CID 155487553
3-[acetyl(phenylmethoxy)amino]propanoic acid
CID 10060062
7-oxo-7-(phenylmethoxyamino)heptanoic acid
CID 57439168
methyl 5-[methyl(phenylmethoxycarbonyl)amino]pentanoate
CID 139381333
3-[methyl-[(4-phenylmethoxyphenyl)methyl]amino]propanoic acid
CID 119134997
benzyl 2-methyl(113C)prop-2-enoate;benzyl 2-oxo(113C)propanoate
CID 161249019

Frequently Asked Questions

What is the IUPAC name of 3-[methyl-(2-oxo-2-phenylmethoxyacetyl)amino]propanoic acid?
The IUPAC name of 3-[methyl-(2-oxo-2-phenylmethoxyacetyl)amino]propanoic acid (CID 91242324) is 3-[methyl-(2-oxo-2-phenylmethoxyacetyl)amino]propanoic acid.
What is the SMILES notation for 3-[methyl-(2-oxo-2-phenylmethoxyacetyl)amino]propanoic acid?
The canonical SMILES for 3-[methyl-(2-oxo-2-phenylmethoxyacetyl)amino]propanoic acid is CN(CCC(=O)O)C(=O)C(=O)OCc1ccccc1.
What is the InChIKey of 3-[methyl-(2-oxo-2-phenylmethoxyacetyl)amino]propanoic acid?
The InChIKey is SNJVXRIMTGDYHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO5/c1-14(8-7-11(15)16)12(17)13(18)19-9-10-5-3-2-4-6-10/h2-6H,7-9H2,1H3,(H,15,16).
What are the key properties of 3-[methyl-(2-oxo-2-phenylmethoxyacetyl)amino]propanoic acid?
3-[methyl-(2-oxo-2-phenylmethoxyacetyl)amino]propanoic acid has a molecular weight of 265.26 g/mol, XLogP of 0.66, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-(2-oxo-2-phenylmethoxyacetyl)amino]propanoic acid is sourced from PubChem (CID 91242324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).