2-[benzyl-(2-ethoxy-2-oxoethyl)amino]butanoic acid

C15H21NO4 — CID 115536693

IUPAC2-[benzyl-(2-ethoxy-2-oxoethyl)amino]butanoic acid
SMILESCCOC(=O)CN(Cc1ccccc1)C(CC)C(=O)O
InChIInChI=1S/C15H21NO4/c1-3-13(15(18)19)16(11-14(17)20-4-2)10-12-8-6-5-7-9-12/h5-9,13H,3-4,10-11H2,1-2H3,(H,18,19)
InChIKeyURYGBULNRXTGHR-UHFFFAOYSA-N
MW279.34 g/mol
LogP1.91
Rot. Bonds8

About 2-[benzyl-(2-ethoxy-2-oxoethyl)amino]butanoic acid

2-[benzyl-(2-ethoxy-2-oxoethyl)amino]butanoic acid (PubChem CID 115536693) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is 2-[benzyl-(2-ethoxy-2-oxoethyl)amino]butanoic acid.

Molecular Properties

Compound Name2-[benzyl-(2-ethoxy-2-oxoethyl)amino]butanoic acid
PubChem CID115536693
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Name2-[benzyl-(2-ethoxy-2-oxoethyl)amino]butanoic acid
SMILESCCOC(=O)CN(Cc1ccccc1)C(CC)C(=O)O
InChIInChI=1S/C15H21NO4/c1-3-13(15(18)19)16(11-14(17)20-4-2)10-12-8-6-5-7-9-12/h5-9,13H,3-4,10-11H2,1-2H3,(H,18,19)
InChIKeyURYGBULNRXTGHR-UHFFFAOYSA-N
XLogP1.91
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-(dibenzylamino)butanoic acid
CID 141083038
ethyl 2-[benzyl(1-methoxypropan-2-yl)amino]acetate
CID 79006267
ethyl 2-[benzyl-(2-ethoxy-2-oxoethyl)amino]acetate
CID 5235503
ethyl 3-[benzyl-(2-methoxy-2-oxoethyl)amino]butanoate
CID 18379207
4-[benzyl-(2-ethoxy-2-oxoethyl)amino]-2-ethylbutanoic acid
CID 175214762
ethyl 2-[benzyl-[(3,4-dimethoxyphenyl)-phenylmethyl]amino]acetate
CID 134869017
ethyl 2-[(4-ethylphenyl)methyl-propan-2-ylamino]acetate
CID 62028710
1-O-ethyl 4-O-methyl (2S)-2-(dibenzylamino)butanedioate
CID 102477689
ethyl (3S,4S)-4-(dibenzylamino)-3-hydroxy-5-phenylpentanoate
CID 14463509
ethyl 2-[benzyl(2-fluoroethyl)amino]acetate
CID 80602116
ethyl (2S)-2,3-bis(dibenzylamino)propanoate
CID 146168369
ethyl 2-[3-aminobutanoyl(benzyl)amino]acetate
CID 120873605

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-(2-ethoxy-2-oxoethyl)amino]butanoic acid?
The IUPAC name of 2-[benzyl-(2-ethoxy-2-oxoethyl)amino]butanoic acid (CID 115536693) is 2-[benzyl-(2-ethoxy-2-oxoethyl)amino]butanoic acid.
What is the SMILES notation for 2-[benzyl-(2-ethoxy-2-oxoethyl)amino]butanoic acid?
The canonical SMILES for 2-[benzyl-(2-ethoxy-2-oxoethyl)amino]butanoic acid is CCOC(=O)CN(Cc1ccccc1)C(CC)C(=O)O.
What is the InChIKey of 2-[benzyl-(2-ethoxy-2-oxoethyl)amino]butanoic acid?
The InChIKey is URYGBULNRXTGHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4/c1-3-13(15(18)19)16(11-14(17)20-4-2)10-12-8-6-5-7-9-12/h5-9,13H,3-4,10-11H2,1-2H3,(H,18,19).
What are the key properties of 2-[benzyl-(2-ethoxy-2-oxoethyl)amino]butanoic acid?
2-[benzyl-(2-ethoxy-2-oxoethyl)amino]butanoic acid has a molecular weight of 279.34 g/mol, XLogP of 1.91, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-(2-ethoxy-2-oxoethyl)amino]butanoic acid is sourced from PubChem (CID 115536693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).