3-[[2-(benzylamino)-2-oxoethyl]amino]butanoic acid

C13H18N2O3 — CID 54881576

IUPAC3-[[2-(benzylamino)-2-oxoethyl]amino]butanoic acid
SMILESCC(CC(=O)O)NCC(=O)NCc1ccccc1
InChIInChI=1S/C13H18N2O3/c1-10(7-13(17)18)14-9-12(16)15-8-11-5-3-2-4-6-11/h2-6,10,14H,7-9H2,1H3,(H,15,16)(H,17,18)
InChIKeyYFZFGNLLGMTSNX-UHFFFAOYSA-N
MW250.30 g/mol
LogP0.76
Rot. Bonds7

About 3-[[2-(benzylamino)-2-oxoethyl]amino]butanoic acid

3-[[2-(benzylamino)-2-oxoethyl]amino]butanoic acid (PubChem CID 54881576) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is 3-[[2-(benzylamino)-2-oxoethyl]amino]butanoic acid.

Molecular Properties

Compound Name3-[[2-(benzylamino)-2-oxoethyl]amino]butanoic acid
PubChem CID54881576
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name3-[[2-(benzylamino)-2-oxoethyl]amino]butanoic acid
SMILESCC(CC(=O)O)NCC(=O)NCc1ccccc1
InChIInChI=1S/C13H18N2O3/c1-10(7-13(17)18)14-9-12(16)15-8-11-5-3-2-4-6-11/h2-6,10,14H,7-9H2,1H3,(H,15,16)(H,17,18)
InChIKeyYFZFGNLLGMTSNX-UHFFFAOYSA-N
XLogP0.76
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 50.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[2-(benzylamino)-2-oxoethyl]amino]propanamide
CID 43545529
N-benzyl-2-[[2-(butan-2-ylamino)-2-oxoethyl]amino]acetamide
CID 60971680
N-benzyl-2-[(4-hydroxy-3-methylbutan-2-yl)amino]acetamide
CID 104696422
2-[[2-(benzylamino)-2-oxoethyl]amino]-N-ethyl-N-methylpropanamide
CID 103108505
N-benzyl-2-(heptan-4-ylamino)acetamide
CID 54881646
N-benzyl-2-[[(1S)-1-(furan-2-yl)ethyl]amino]acetamide
CID 8917782
N-benzyl-2-[1-(2-fluorophenyl)ethylamino]acetamide
CID 18086041
N-benzyl-2-[[(1S)-1-(2-bromophenyl)ethyl]amino]acetamide
CID 81378591
(3R)-3-acetamido-N-benzyl-3-hydroxypropanamide
CID 171785861
N-benzyl-2-[[(1R)-1-(3-methylphenyl)ethyl]amino]acetamide
CID 81367300
N-benzyl-2-[[(1R)-1-(4-fluorophenyl)-2-methylpropyl]amino]acetamide
CID 9133243
N-benzyl-2-[[(1R)-1-(4-ethylphenyl)-2-methylpropyl]amino]acetamide
CID 8991910

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(benzylamino)-2-oxoethyl]amino]butanoic acid?
The IUPAC name of 3-[[2-(benzylamino)-2-oxoethyl]amino]butanoic acid (CID 54881576) is 3-[[2-(benzylamino)-2-oxoethyl]amino]butanoic acid.
What is the SMILES notation for 3-[[2-(benzylamino)-2-oxoethyl]amino]butanoic acid?
The canonical SMILES for 3-[[2-(benzylamino)-2-oxoethyl]amino]butanoic acid is CC(CC(=O)O)NCC(=O)NCc1ccccc1.
What is the InChIKey of 3-[[2-(benzylamino)-2-oxoethyl]amino]butanoic acid?
The InChIKey is YFZFGNLLGMTSNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-10(7-13(17)18)14-9-12(16)15-8-11-5-3-2-4-6-11/h2-6,10,14H,7-9H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 3-[[2-(benzylamino)-2-oxoethyl]amino]butanoic acid?
3-[[2-(benzylamino)-2-oxoethyl]amino]butanoic acid has a molecular weight of 250.30 g/mol, XLogP of 0.76, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(benzylamino)-2-oxoethyl]amino]butanoic acid is sourced from PubChem (CID 54881576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).