2-benzyl-4-oxo-2-[(2-oxo-2-phenylmethoxyethyl)amino]butanoic acid

C20H21NO5 — CID 87813612

IUPAC2-benzyl-4-oxo-2-[(2-oxo-2-phenylmethoxyethyl)amino]butanoic acid
SMILESO=CCC(Cc1ccccc1)(NCC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C20H21NO5/c22-12-11-20(19(24)25,13-16-7-3-1-4-8-16)21-14-18(23)26-15-17-9-5-2-6-10-17/h1-10,12,21H,11,13-15H2,(H,24,25)
InChIKeyRTOHFBQKOJXZDL-UHFFFAOYSA-N
MW355.39 g/mol
LogP1.97
Rot. Bonds10

About 2-benzyl-4-oxo-2-[(2-oxo-2-phenylmethoxyethyl)amino]butanoic acid

2-benzyl-4-oxo-2-[(2-oxo-2-phenylmethoxyethyl)amino]butanoic acid (PubChem CID 87813612) has the molecular formula C20H21NO5 and a molecular weight of 355.39 g/mol. Its IUPAC name is 2-benzyl-4-oxo-2-[(2-oxo-2-phenylmethoxyethyl)amino]butanoic acid.

Molecular Properties

Compound Name2-benzyl-4-oxo-2-[(2-oxo-2-phenylmethoxyethyl)amino]butanoic acid
PubChem CID87813612
Molecular FormulaC20H21NO5
Molecular Weight355.39 g/mol
Exact Mass355.14
IUPAC Name2-benzyl-4-oxo-2-[(2-oxo-2-phenylmethoxyethyl)amino]butanoic acid
SMILESO=CCC(Cc1ccccc1)(NCC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C20H21NO5/c22-12-11-20(19(24)25,13-16-7-3-1-4-8-16)21-14-18(23)26-15-17-9-5-2-6-10-17/h1-10,12,21H,11,13-15H2,(H,24,25)
InChIKeyRTOHFBQKOJXZDL-UHFFFAOYSA-N
XLogP1.97
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-benzyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 22238457
benzyl 2-[(2-phenylacetyl)amino]acetate
CID 2168453
benzyl 2-[2-[(2-methylpropan-2-yl)oxy]ethylamino]acetate
CID 118525620
(2R)-2-amino-2-benzyl-4-oxo-4-phenylmethoxybutanoic acid
CID 91872641
[2-(sulfinatoamino)acetyl]oxymethylbenzene
CID 57164344
benzyl 2-benzamidoacetate;ethane
CID 142836612
2-[[4-oxo-4-[(2-oxo-2-phenylmethoxyethyl)amino]butanoyl]amino]acetic acid
CID 139916418
benzyl 2-[[(2R)-2-amino-3-benzylsulfanylpropanoyl]amino]acetate
CID 14216015
2-benzyl-2-(ethylamino)-3-phenylpropanoic acid
CID 43753784
benzyl 2-(3,3-dimethylbutanoylamino)acetate
CID 78799807
benzyl 2-(cyclopropanecarbonylamino)acetate
CID 26878245
benzyl 2-[2-[2-(2-hydroxyethoxy)ethoxy]ethylamino]acetate
CID 11460698

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-4-oxo-2-[(2-oxo-2-phenylmethoxyethyl)amino]butanoic acid?
The IUPAC name of 2-benzyl-4-oxo-2-[(2-oxo-2-phenylmethoxyethyl)amino]butanoic acid (CID 87813612) is 2-benzyl-4-oxo-2-[(2-oxo-2-phenylmethoxyethyl)amino]butanoic acid.
What is the SMILES notation for 2-benzyl-4-oxo-2-[(2-oxo-2-phenylmethoxyethyl)amino]butanoic acid?
The canonical SMILES for 2-benzyl-4-oxo-2-[(2-oxo-2-phenylmethoxyethyl)amino]butanoic acid is O=CCC(Cc1ccccc1)(NCC(=O)OCc1ccccc1)C(=O)O.
What is the InChIKey of 2-benzyl-4-oxo-2-[(2-oxo-2-phenylmethoxyethyl)amino]butanoic acid?
The InChIKey is RTOHFBQKOJXZDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO5/c22-12-11-20(19(24)25,13-16-7-3-1-4-8-16)21-14-18(23)26-15-17-9-5-2-6-10-17/h1-10,12,21H,11,13-15H2,(H,24,25).
What are the key properties of 2-benzyl-4-oxo-2-[(2-oxo-2-phenylmethoxyethyl)amino]butanoic acid?
2-benzyl-4-oxo-2-[(2-oxo-2-phenylmethoxyethyl)amino]butanoic acid has a molecular weight of 355.39 g/mol, XLogP of 1.97, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-4-oxo-2-[(2-oxo-2-phenylmethoxyethyl)amino]butanoic acid is sourced from PubChem (CID 87813612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).