2-[2-acetamidoethyl-[2-(4-methylanilino)-2-oxoethyl]amino]propanoic acid

C16H23N3O4 — CID 122120620

IUPAC2-[2-acetamidoethyl-[2-(4-methylanilino)-2-oxoethyl]amino]propanoic acid
SMILESCC(=O)NCCN(CC(=O)Nc1ccc(C)cc1)C(C)C(=O)O
InChIInChI=1S/C16H23N3O4/c1-11-4-6-14(7-5-11)18-15(21)10-19(12(2)16(22)23)9-8-17-13(3)20/h4-7,12H,8-10H2,1-3H3,(H,17,20)(H,18,21)(H,22,23)
InChIKeyJDCJALUAKXRAEL-UHFFFAOYSA-N
MW321.38 g/mol
LogP0.84
Rot. Bonds8

About 2-[2-acetamidoethyl-[2-(4-methylanilino)-2-oxoethyl]amino]propanoic acid

2-[2-acetamidoethyl-[2-(4-methylanilino)-2-oxoethyl]amino]propanoic acid (PubChem CID 122120620) has the molecular formula C16H23N3O4 and a molecular weight of 321.38 g/mol. Its IUPAC name is 2-[2-acetamidoethyl-[2-(4-methylanilino)-2-oxoethyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[2-acetamidoethyl-[2-(4-methylanilino)-2-oxoethyl]amino]propanoic acid
PubChem CID122120620
Molecular FormulaC16H23N3O4
Molecular Weight321.38 g/mol
Exact Mass321.17
IUPAC Name2-[2-acetamidoethyl-[2-(4-methylanilino)-2-oxoethyl]amino]propanoic acid
SMILESCC(=O)NCCN(CC(=O)Nc1ccc(C)cc1)C(C)C(=O)O
InChIInChI=1S/C16H23N3O4/c1-11-4-6-14(7-5-11)18-15(21)10-19(12(2)16(22)23)9-8-17-13(3)20/h4-7,12H,8-10H2,1-3H3,(H,17,20)(H,18,21)(H,22,23)
InChIKeyJDCJALUAKXRAEL-UHFFFAOYSA-N
XLogP0.84
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 50.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-acetamidoethyl-[2-[(3,4-dimethylphenyl)carbamoylamino]-2-oxoethyl]amino]propanoic acid
CID 122120523
2-[2-acetamidoethyl-[2-(3-methylsulfanylanilino)-2-oxoethyl]amino]propanoic acid
CID 122120592
2-[2-acetamidoethyl-[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl]amino]propanoic acid
CID 122120526
3-[[2-(4-methylanilino)-2-oxoethyl]-propan-2-ylamino]propanoic acid
CID 60840513
2-[2-acetamidoethyl-[2-[(3-fluoro-4-methylphenyl)methylamino]-2-oxoethyl]amino]propanoic acid
CID 122120515
2-[2-acetamidoethyl-[2-(4-chloro-2-nitroanilino)-2-oxoethyl]amino]propanoic acid
CID 122120587
4-[[2-(4-methylanilino)-2-oxoethyl]-propan-2-ylamino]butanoic acid
CID 60834743
2-[2-acetamidoethyl-[[5-(4-chlorophenyl)thiophen-2-yl]methyl]amino]propanoic acid
CID 122039264
2-[acetyl(3-methylbutyl)amino]-N-(4-methylphenyl)acetamide
CID 113166544
2-[[2-(4-acetamidoanilino)-2-oxoethyl]-ethylamino]-N-(4-methylphenyl)acetamide
CID 8779968
2-[3-hydroxybutyl(methyl)amino]-N-(4-methylphenyl)acetamide
CID 111496814
(2S)-2-[[2-(4-acetamidoanilino)-2-oxoethyl]-ethylamino]-N-ethylpropanamide
CID 8791504

Frequently Asked Questions

What is the IUPAC name of 2-[2-acetamidoethyl-[2-(4-methylanilino)-2-oxoethyl]amino]propanoic acid?
The IUPAC name of 2-[2-acetamidoethyl-[2-(4-methylanilino)-2-oxoethyl]amino]propanoic acid (CID 122120620) is 2-[2-acetamidoethyl-[2-(4-methylanilino)-2-oxoethyl]amino]propanoic acid.
What is the SMILES notation for 2-[2-acetamidoethyl-[2-(4-methylanilino)-2-oxoethyl]amino]propanoic acid?
The canonical SMILES for 2-[2-acetamidoethyl-[2-(4-methylanilino)-2-oxoethyl]amino]propanoic acid is CC(=O)NCCN(CC(=O)Nc1ccc(C)cc1)C(C)C(=O)O.
What is the InChIKey of 2-[2-acetamidoethyl-[2-(4-methylanilino)-2-oxoethyl]amino]propanoic acid?
The InChIKey is JDCJALUAKXRAEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O4/c1-11-4-6-14(7-5-11)18-15(21)10-19(12(2)16(22)23)9-8-17-13(3)20/h4-7,12H,8-10H2,1-3H3,(H,17,20)(H,18,21)(H,22,23).
What are the key properties of 2-[2-acetamidoethyl-[2-(4-methylanilino)-2-oxoethyl]amino]propanoic acid?
2-[2-acetamidoethyl-[2-(4-methylanilino)-2-oxoethyl]amino]propanoic acid has a molecular weight of 321.38 g/mol, XLogP of 0.84, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-acetamidoethyl-[2-(4-methylanilino)-2-oxoethyl]amino]propanoic acid is sourced from PubChem (CID 122120620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).