2-[benzyl(2-carboxyethyl)amino]-4-oxobutanoic acid

C14H17NO5 — CID 23170457

IUPAC2-[benzyl(2-carboxyethyl)amino]-4-oxobutanoic acid
SMILESO=CCC(C(=O)O)N(CCC(=O)O)Cc1ccccc1
InChIInChI=1S/C14H17NO5/c16-9-7-12(14(19)20)15(8-6-13(17)18)10-11-4-2-1-3-5-11/h1-5,9,12H,6-8,10H2,(H,17,18)(H,19,20)
InChIKeyMSEFGWSOIDWUFB-UHFFFAOYSA-N
MW279.29 g/mol
LogP1.01
Rot. Bonds9

About 2-[benzyl(2-carboxyethyl)amino]-4-oxobutanoic acid

2-[benzyl(2-carboxyethyl)amino]-4-oxobutanoic acid (PubChem CID 23170457) has the molecular formula C14H17NO5 and a molecular weight of 279.29 g/mol. Its IUPAC name is 2-[benzyl(2-carboxyethyl)amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name2-[benzyl(2-carboxyethyl)amino]-4-oxobutanoic acid
PubChem CID23170457
Molecular FormulaC14H17NO5
Molecular Weight279.29 g/mol
Exact Mass279.11
IUPAC Name2-[benzyl(2-carboxyethyl)amino]-4-oxobutanoic acid
SMILESO=CCC(C(=O)O)N(CCC(=O)O)Cc1ccccc1
InChIInChI=1S/C14H17NO5/c16-9-7-12(14(19)20)15(8-6-13(17)18)10-11-4-2-1-3-5-11/h1-5,9,12H,6-8,10H2,(H,17,18)(H,19,20)
InChIKeyMSEFGWSOIDWUFB-UHFFFAOYSA-N
XLogP1.01
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.29
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[benzyl(1-hydroxybutan-2-yl)amino]propanoic acid
CID 82327539
3-[benzyl-(1-hydroxy-3-methylbutan-2-yl)amino]propanoic acid
CID 119146511
(2R)-2-(dibenzylamino)butanoic acid
CID 141083038
azane;3-(dibenzylamino)propanoic acid
CID 162310692
(2S)-5-amino-2-(dibenzylamino)-5-oxopentanoic acid
CID 67573864
(2R)-2-(dibenzylamino)propanoic acid
CID 10754456
2-[benzyl(phenylmethoxycarbonyl)amino]pentanedioic acid
CID 14887414
3-[benzyl(2-hydroxyethyl)amino]propanoic acid
CID 43841843
3-[butan-2-yl(3-phenylpropyl)amino]propanoic acid
CID 82329035
[(3R)-1-oxo-5-phenylpentan-3-yl]carbamic acid
CID 89313681
2-(dibenzylamino)-3-(4-hydroxyphenyl)propanoic acid
CID 174607975
3-(N-benzyl-4-propan-2-ylanilino)propanoic acid
CID 82317290

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl(2-carboxyethyl)amino]-4-oxobutanoic acid?
The IUPAC name of 2-[benzyl(2-carboxyethyl)amino]-4-oxobutanoic acid (CID 23170457) is 2-[benzyl(2-carboxyethyl)amino]-4-oxobutanoic acid.
What is the SMILES notation for 2-[benzyl(2-carboxyethyl)amino]-4-oxobutanoic acid?
The canonical SMILES for 2-[benzyl(2-carboxyethyl)amino]-4-oxobutanoic acid is O=CCC(C(=O)O)N(CCC(=O)O)Cc1ccccc1.
What is the InChIKey of 2-[benzyl(2-carboxyethyl)amino]-4-oxobutanoic acid?
The InChIKey is MSEFGWSOIDWUFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO5/c16-9-7-12(14(19)20)15(8-6-13(17)18)10-11-4-2-1-3-5-11/h1-5,9,12H,6-8,10H2,(H,17,18)(H,19,20).
What are the key properties of 2-[benzyl(2-carboxyethyl)amino]-4-oxobutanoic acid?
2-[benzyl(2-carboxyethyl)amino]-4-oxobutanoic acid has a molecular weight of 279.29 g/mol, XLogP of 1.01, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl(2-carboxyethyl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 23170457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).