4-[[2-[1-(2-methylphenyl)ethylamino]-2-oxoethyl]amino]butanoic acid

C15H22N2O3 — CID 43473634

IUPAC4-[[2-[1-(2-methylphenyl)ethylamino]-2-oxoethyl]amino]butanoic acid
SMILESCc1ccccc1C(C)NC(=O)CNCCCC(=O)O
InChIInChI=1S/C15H22N2O3/c1-11-6-3-4-7-13(11)12(2)17-14(18)10-16-9-5-8-15(19)20/h3-4,6-7,12,16H,5,8-10H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyDOPUZXPIXUTSPV-UHFFFAOYSA-N
MW278.35 g/mol
LogP1.63
Rot. Bonds8

About 4-[[2-[1-(2-methylphenyl)ethylamino]-2-oxoethyl]amino]butanoic acid

4-[[2-[1-(2-methylphenyl)ethylamino]-2-oxoethyl]amino]butanoic acid (PubChem CID 43473634) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is 4-[[2-[1-(2-methylphenyl)ethylamino]-2-oxoethyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[2-[1-(2-methylphenyl)ethylamino]-2-oxoethyl]amino]butanoic acid
PubChem CID43473634
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Name4-[[2-[1-(2-methylphenyl)ethylamino]-2-oxoethyl]amino]butanoic acid
SMILESCc1ccccc1C(C)NC(=O)CNCCCC(=O)O
InChIInChI=1S/C15H22N2O3/c1-11-6-3-4-7-13(11)12(2)17-14(18)10-16-9-5-8-15(19)20/h3-4,6-7,12,16H,5,8-10H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyDOPUZXPIXUTSPV-UHFFFAOYSA-N
XLogP1.63
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 51.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[[(1S)-1-(2-methylphenyl)ethyl]amino]-2-oxoethyl]sulfanylpropanoic acid
CID 93262615
4-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]butanoic acid
CID 3079018
3-amino-N-[(1S)-1-(2-methylphenyl)ethyl]propanamide
CID 81380300
N-[1-(2-methylphenyl)ethyl]-2-phenylacetamide
CID 59082083
3-[1-(2-methylphenyl)ethylamino]propanoic acid
CID 43087225
N-[(1R)-1-(2-methylphenyl)ethyl]-2-(prop-2-enylamino)acetamide
CID 81379898
5-hydroxy-N-[(1R)-1-(2-methylphenyl)ethyl]pentanamide
CID 81380310
N-[1-(2-methylphenyl)ethyl]-3-oxobutanamide
CID 18071549
2-bromo-N-[(1S)-1-(2-methylphenyl)ethyl]acetamide
CID 81374930
N-[2-[1-(2-methylphenyl)ethylamino]-2-oxoethyl]benzamide
CID 42910539
2-[methyl-[2-[1-(2-methylphenyl)ethylamino]-2-oxoethyl]amino]acetic acid
CID 43442483
3,3-dimethyl-5-[[(1S)-1-(2-methylphenyl)ethyl]amino]-5-oxopentanoic acid
CID 81373369

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[1-(2-methylphenyl)ethylamino]-2-oxoethyl]amino]butanoic acid?
The IUPAC name of 4-[[2-[1-(2-methylphenyl)ethylamino]-2-oxoethyl]amino]butanoic acid (CID 43473634) is 4-[[2-[1-(2-methylphenyl)ethylamino]-2-oxoethyl]amino]butanoic acid.
What is the SMILES notation for 4-[[2-[1-(2-methylphenyl)ethylamino]-2-oxoethyl]amino]butanoic acid?
The canonical SMILES for 4-[[2-[1-(2-methylphenyl)ethylamino]-2-oxoethyl]amino]butanoic acid is Cc1ccccc1C(C)NC(=O)CNCCCC(=O)O.
What is the InChIKey of 4-[[2-[1-(2-methylphenyl)ethylamino]-2-oxoethyl]amino]butanoic acid?
The InChIKey is DOPUZXPIXUTSPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-11-6-3-4-7-13(11)12(2)17-14(18)10-16-9-5-8-15(19)20/h3-4,6-7,12,16H,5,8-10H2,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 4-[[2-[1-(2-methylphenyl)ethylamino]-2-oxoethyl]amino]butanoic acid?
4-[[2-[1-(2-methylphenyl)ethylamino]-2-oxoethyl]amino]butanoic acid has a molecular weight of 278.35 g/mol, XLogP of 1.63, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[1-(2-methylphenyl)ethylamino]-2-oxoethyl]amino]butanoic acid is sourced from PubChem (CID 43473634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).