2-[2-acetamidoethyl-[2-[(3,4-dimethylphenyl)carbamoylamino]-2-oxoethyl]amino]propanoic acid

C18H26N4O5 — CID 122120523

IUPAC2-[2-acetamidoethyl-[2-[(3,4-dimethylphenyl)carbamoylamino]-2-oxoethyl]amino]propanoic acid
SMILESCC(=O)NCCN(CC(=O)NC(=O)Nc1ccc(C)c(C)c1)C(C)C(=O)O
InChIInChI=1S/C18H26N4O5/c1-11-5-6-15(9-12(11)2)20-18(27)21-16(24)10-22(13(3)17(25)26)8-7-19-14(4)23/h5-6,9,13H,7-8,10H2,1-4H3,(H,19,23)(H,25,26)(H2,20,21,24,27)
InChIKeyAMLAMQXMCSJANB-UHFFFAOYSA-N
MW378.43 g/mol
LogP0.86
Rot. Bonds8

About 2-[2-acetamidoethyl-[2-[(3,4-dimethylphenyl)carbamoylamino]-2-oxoethyl]amino]propanoic acid

2-[2-acetamidoethyl-[2-[(3,4-dimethylphenyl)carbamoylamino]-2-oxoethyl]amino]propanoic acid (PubChem CID 122120523) has the molecular formula C18H26N4O5 and a molecular weight of 378.43 g/mol. Its IUPAC name is 2-[2-acetamidoethyl-[2-[(3,4-dimethylphenyl)carbamoylamino]-2-oxoethyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[2-acetamidoethyl-[2-[(3,4-dimethylphenyl)carbamoylamino]-2-oxoethyl]amino]propanoic acid
PubChem CID122120523
Molecular FormulaC18H26N4O5
Molecular Weight378.43 g/mol
Exact Mass378.19
IUPAC Name2-[2-acetamidoethyl-[2-[(3,4-dimethylphenyl)carbamoylamino]-2-oxoethyl]amino]propanoic acid
SMILESCC(=O)NCCN(CC(=O)NC(=O)Nc1ccc(C)c(C)c1)C(C)C(=O)O
InChIInChI=1S/C18H26N4O5/c1-11-5-6-15(9-12(11)2)20-18(27)21-16(24)10-22(13(3)17(25)26)8-7-19-14(4)23/h5-6,9,13H,7-8,10H2,1-4H3,(H,19,23)(H,25,26)(H2,20,21,24,27)
InChIKeyAMLAMQXMCSJANB-UHFFFAOYSA-N
XLogP0.86
TPSA127.84 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 50.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-acetamidoethyl-[2-(4-methylanilino)-2-oxoethyl]amino]propanoic acid
CID 122120620
2-[2-acetamidoethyl-[2-(3-methylsulfanylanilino)-2-oxoethyl]amino]propanoic acid
CID 122120592
2-[2-acetamidoethyl-[2-[(3-fluoro-4-methylphenyl)methylamino]-2-oxoethyl]amino]propanoic acid
CID 122120515
2-[2-acetamidoethyl-[(5-fluoro-2-methylphenyl)methyl]amino]propanoic acid
CID 122039389
N-(3,4-dimethylphenyl)-2-[2-hydroxyethyl(propan-2-yl)amino]acetamide
CID 60692795
2-[2-acetamidoethyl-[2-[(2-methylcyclohexyl)carbamoylamino]-2-oxoethyl]amino]propanoic acid
CID 122120549
2-[2-acetamidoethyl-[2-(4-chloro-2-nitroanilino)-2-oxoethyl]amino]propanoic acid
CID 122120587
[2-[(3,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 6-acetamidohexanoate
CID 55734747
N-[(3,4-dimethylphenyl)carbamoyl]-2-(2-methylpropylsulfanyl)acetamide
CID 55443480
(2R)-2-[(3,4-dimethylphenyl)carbamoylamino]propanoic acid
CID 54991355
1-(2-chloroethyl)-3-(3,4-dimethylphenyl)urea
CID 10105129
2-[[2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl]-methylamino]propanoic acid
CID 119913405

Frequently Asked Questions

What is the IUPAC name of 2-[2-acetamidoethyl-[2-[(3,4-dimethylphenyl)carbamoylamino]-2-oxoethyl]amino]propanoic acid?
The IUPAC name of 2-[2-acetamidoethyl-[2-[(3,4-dimethylphenyl)carbamoylamino]-2-oxoethyl]amino]propanoic acid (CID 122120523) is 2-[2-acetamidoethyl-[2-[(3,4-dimethylphenyl)carbamoylamino]-2-oxoethyl]amino]propanoic acid.
What is the SMILES notation for 2-[2-acetamidoethyl-[2-[(3,4-dimethylphenyl)carbamoylamino]-2-oxoethyl]amino]propanoic acid?
The canonical SMILES for 2-[2-acetamidoethyl-[2-[(3,4-dimethylphenyl)carbamoylamino]-2-oxoethyl]amino]propanoic acid is CC(=O)NCCN(CC(=O)NC(=O)Nc1ccc(C)c(C)c1)C(C)C(=O)O.
What is the InChIKey of 2-[2-acetamidoethyl-[2-[(3,4-dimethylphenyl)carbamoylamino]-2-oxoethyl]amino]propanoic acid?
The InChIKey is AMLAMQXMCSJANB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O5/c1-11-5-6-15(9-12(11)2)20-18(27)21-16(24)10-22(13(3)17(25)26)8-7-19-14(4)23/h5-6,9,13H,7-8,10H2,1-4H3,(H,19,23)(H,25,26)(H2,20,21,24,27).
What are the key properties of 2-[2-acetamidoethyl-[2-[(3,4-dimethylphenyl)carbamoylamino]-2-oxoethyl]amino]propanoic acid?
2-[2-acetamidoethyl-[2-[(3,4-dimethylphenyl)carbamoylamino]-2-oxoethyl]amino]propanoic acid has a molecular weight of 378.43 g/mol, XLogP of 0.86, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-acetamidoethyl-[2-[(3,4-dimethylphenyl)carbamoylamino]-2-oxoethyl]amino]propanoic acid is sourced from PubChem (CID 122120523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).