3-[methoxycarbonyl(methyl)amino]-4-oxo-4-phenylmethoxybutanoic acid

C14H17NO6 — CID 19888342

IUPAC3-[methoxycarbonyl(methyl)amino]-4-oxo-4-phenylmethoxybutanoic acid
SMILESCOC(=O)N(C)C(CC(=O)O)C(=O)OCc1ccccc1
InChIInChI=1S/C14H17NO6/c1-15(14(19)20-2)11(8-12(16)17)13(18)21-9-10-6-4-3-5-7-10/h3-7,11H,8-9H2,1-2H3,(H,16,17)
InChIKeyFHLRCJIBFJTHOB-UHFFFAOYSA-N
MW295.29 g/mol
LogP1.27
Rot. Bonds6

About 3-[methoxycarbonyl(methyl)amino]-4-oxo-4-phenylmethoxybutanoic acid

3-[methoxycarbonyl(methyl)amino]-4-oxo-4-phenylmethoxybutanoic acid (PubChem CID 19888342) has the molecular formula C14H17NO6 and a molecular weight of 295.29 g/mol. Its IUPAC name is 3-[methoxycarbonyl(methyl)amino]-4-oxo-4-phenylmethoxybutanoic acid.

Molecular Properties

Compound Name3-[methoxycarbonyl(methyl)amino]-4-oxo-4-phenylmethoxybutanoic acid
PubChem CID19888342
Molecular FormulaC14H17NO6
Molecular Weight295.29 g/mol
Exact Mass295.11
IUPAC Name3-[methoxycarbonyl(methyl)amino]-4-oxo-4-phenylmethoxybutanoic acid
SMILESCOC(=O)N(C)C(CC(=O)O)C(=O)OCc1ccccc1
InChIInChI=1S/C14H17NO6/c1-15(14(19)20-2)11(8-12(16)17)13(18)21-9-10-6-4-3-5-7-10/h3-7,11H,8-9H2,1-2H3,(H,16,17)
InChIKeyFHLRCJIBFJTHOB-UHFFFAOYSA-N
XLogP1.27
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 ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-3-[methyl(phenylmethoxycarbonyl)amino]-4-oxo-4-phenylmethoxybutanoic acid
CID 91613771
[3-methoxy-2-[methyl(phenylmethoxycarbonyl)amino]-3-oxopropyl]azanium chloride
CID 10685811
3-hydroxy-4-oxo-4-phenylmethoxybutanoic acid
CID 14585849
4-oxo-4-phenylmethoxy-3-phenylmethoxycarbonylbutanoic acid
CID 23598271
3-[ethyl(phenylmethoxycarbonyl)amino]butanoic acid
CID 62821393
(4S)-5-methoxy-4-[methyl(phenylmethoxycarbonyl)amino]-5-oxopentanethioic S-acid
CID 101207738
methyl (2S)-3-(4-aminophenyl)-2-[methyl(phenylmethoxycarbonyl)amino]propanoate
CID 70072973
benzyl (2R)-2-(dimethylamino)-3-methylsulfanylpropanoate
CID 59917292
(3R)-3-(methoxymethyl)-4-oxo-4-phenylmethoxybutanoic acid
CID 175165808
lithium;hydride;(2S)-2-[methyl(phenylmethoxycarbonyl)amino]-3-phenylpropanoic acid
CID 174145351
(2R)-6-amino-2-[methyl(phenylmethoxycarbonyl)amino]hexanoic acid
CID 162974941
benzyl N,N-dimethylcarbamate
CID 12963450

Frequently Asked Questions

What is the IUPAC name of 3-[methoxycarbonyl(methyl)amino]-4-oxo-4-phenylmethoxybutanoic acid?
The IUPAC name of 3-[methoxycarbonyl(methyl)amino]-4-oxo-4-phenylmethoxybutanoic acid (CID 19888342) is 3-[methoxycarbonyl(methyl)amino]-4-oxo-4-phenylmethoxybutanoic acid.
What is the SMILES notation for 3-[methoxycarbonyl(methyl)amino]-4-oxo-4-phenylmethoxybutanoic acid?
The canonical SMILES for 3-[methoxycarbonyl(methyl)amino]-4-oxo-4-phenylmethoxybutanoic acid is COC(=O)N(C)C(CC(=O)O)C(=O)OCc1ccccc1.
What is the InChIKey of 3-[methoxycarbonyl(methyl)amino]-4-oxo-4-phenylmethoxybutanoic acid?
The InChIKey is FHLRCJIBFJTHOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO6/c1-15(14(19)20-2)11(8-12(16)17)13(18)21-9-10-6-4-3-5-7-10/h3-7,11H,8-9H2,1-2H3,(H,16,17).
What are the key properties of 3-[methoxycarbonyl(methyl)amino]-4-oxo-4-phenylmethoxybutanoic acid?
3-[methoxycarbonyl(methyl)amino]-4-oxo-4-phenylmethoxybutanoic acid has a molecular weight of 295.29 g/mol, XLogP of 1.27, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methoxycarbonyl(methyl)amino]-4-oxo-4-phenylmethoxybutanoic acid is sourced from PubChem (CID 19888342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).