3-[ethyl-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]amino]butanoic acid

C16H24N2O3 — CID 62827811

IUPAC3-[ethyl-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]amino]butanoic acid
SMILESCCN(CC(=O)NCc1ccc(C)cc1)C(C)CC(=O)O
InChIInChI=1S/C16H24N2O3/c1-4-18(13(3)9-16(20)21)11-15(19)17-10-14-7-5-12(2)6-8-14/h5-8,13H,4,9-11H2,1-3H3,(H,17,19)(H,20,21)
InChIKeyOYRQXSOLQBFZPH-UHFFFAOYSA-N
MW292.38 g/mol
LogP1.80
Rot. Bonds8

About 3-[ethyl-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]amino]butanoic acid

3-[ethyl-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]amino]butanoic acid (PubChem CID 62827811) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is 3-[ethyl-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]amino]butanoic acid.

Molecular Properties

Compound Name3-[ethyl-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]amino]butanoic acid
PubChem CID62827811
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Name3-[ethyl-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]amino]butanoic acid
SMILESCCN(CC(=O)NCc1ccc(C)cc1)C(C)CC(=O)O
InChIInChI=1S/C16H24N2O3/c1-4-18(13(3)9-16(20)21)11-15(19)17-10-14-7-5-12(2)6-8-14/h5-8,13H,4,9-11H2,1-3H3,(H,17,19)(H,20,21)
InChIKeyOYRQXSOLQBFZPH-UHFFFAOYSA-N
XLogP1.80
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[2-[(4-methylphenyl)methylamino]-2-oxoethyl]-(2-methylpropyl)amino]acetic acid
CID 63064153
3-[methyl-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]amino]propanoic acid
CID 60988089
3-[(4-methylphenyl)methylcarbamoylamino]butanoic acid
CID 61189759
N-[(4-methylphenyl)methyl]butanamide
CID 835678
N',N'-diethyl-N-[(4-methylphenyl)methyl]propanediamide
CID 108945744
2-[ethyl(2-hydroxyethyl)amino]-N-[(4-methylphenyl)methyl]propanamide
CID 110881331
3-[ethyl-[2-oxo-2-(pentan-3-ylamino)ethyl]amino]butanoic acid
CID 62825847
3-[(4-methylphenyl)methylcarbamoyl-propan-2-ylamino]propanoic acid
CID 61190416
2-[acetyl-[(4-methylphenyl)methyl]amino]-N-[(4-methylphenyl)methyl]acetamide
CID 113161771
3-[[2-(2-bromoanilino)-2-oxoethyl]-ethylamino]butanoic acid
CID 62827479
methyl 2-methyl-3-[methyl-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]amino]propanoate
CID 60966133
2-[methyl-[(1R)-1-(1-methylcyclopropyl)ethyl]amino]-N-[(4-methylphenyl)methyl]acetamide
CID 95974994

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]amino]butanoic acid?
The IUPAC name of 3-[ethyl-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]amino]butanoic acid (CID 62827811) is 3-[ethyl-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]amino]butanoic acid.
What is the SMILES notation for 3-[ethyl-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]amino]butanoic acid?
The canonical SMILES for 3-[ethyl-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]amino]butanoic acid is CCN(CC(=O)NCc1ccc(C)cc1)C(C)CC(=O)O.
What is the InChIKey of 3-[ethyl-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]amino]butanoic acid?
The InChIKey is OYRQXSOLQBFZPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-4-18(13(3)9-16(20)21)11-15(19)17-10-14-7-5-12(2)6-8-14/h5-8,13H,4,9-11H2,1-3H3,(H,17,19)(H,20,21).
What are the key properties of 3-[ethyl-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]amino]butanoic acid?
3-[ethyl-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]amino]butanoic acid has a molecular weight of 292.38 g/mol, XLogP of 1.80, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]amino]butanoic acid is sourced from PubChem (CID 62827811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).