2-[[2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl]-methylamino]propanoic acid

C15H21N3O4 — CID 119913405

IUPAC2-[[2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl]-methylamino]propanoic acid
SMILESCc1ccc(NC(=O)NC(=O)CN(C)C(C)C(=O)O)c(C)c1
InChIInChI=1S/C15H21N3O4/c1-9-5-6-12(10(2)7-9)16-15(22)17-13(19)8-18(4)11(3)14(20)21/h5-7,11H,8H2,1-4H3,(H,20,21)(H2,16,17,19,22)
InChIKeyRAULBISJUCJZEM-UHFFFAOYSA-N
MW307.35 g/mol
LogP1.36
Rot. Bonds5

About 2-[[2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl]-methylamino]propanoic acid

2-[[2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl]-methylamino]propanoic acid (PubChem CID 119913405) has the molecular formula C15H21N3O4 and a molecular weight of 307.35 g/mol. Its IUPAC name is 2-[[2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl]-methylamino]propanoic acid.

Molecular Properties

Compound Name2-[[2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl]-methylamino]propanoic acid
PubChem CID119913405
Molecular FormulaC15H21N3O4
Molecular Weight307.35 g/mol
Exact Mass307.15
IUPAC Name2-[[2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl]-methylamino]propanoic acid
SMILESCc1ccc(NC(=O)NC(=O)CN(C)C(C)C(=O)O)c(C)c1
InChIInChI=1S/C15H21N3O4/c1-9-5-6-12(10(2)7-9)16-15(22)17-13(19)8-18(4)11(3)14(20)21/h5-7,11H,8H2,1-4H3,(H,20,21)(H2,16,17,19,22)
InChIKeyRAULBISJUCJZEM-UHFFFAOYSA-N
XLogP1.36
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 51.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2,6-dimethylphenyl)-2-[[2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl]-methylamino]acetamide
CID 9221914
2-(azepan-1-ium-1-yl)-N-[(2,4-dimethylphenyl)carbamoyl]acetamide
CID 8895898
N-[(2,4-dimethylphenyl)carbamoyl]-2-[[(1R)-1-phenylethyl]amino]acetamide
CID 8898040
[2-(dimethylamino)-2-oxoethyl]-[2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl]-methylazanium
CID 8717805
N-(2,4-dimethylphenyl)-2-[methyl(1-methylsulfinylpropan-2-yl)amino]acetamide
CID 75521175
N-(2,4-dimethylphenyl)-2-[methyl-[(1R)-1-thiophen-2-ylethyl]amino]acetamide
CID 40809350
N-[(2,4-dimethylphenyl)carbamoyl]-2-[methyl-[2-(3-methylphenoxy)ethyl]amino]propanamide
CID 55533625
2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]-N-(methylcarbamoyl)propanamide
CID 51171679
2-[[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-(2-methylpropyl)amino]-N-[(2,4-dimethylphenyl)carbamoyl]acetamide
CID 31035777
3-[(2,4-dimethylphenyl)carbamoylamino]butanoic acid
CID 61187279
(2S)-2-[[2-(2,4-dimethylanilino)-2-oxoethyl]amino]propanoic acid
CID 83194479
(2S)-2-[(2,4-dimethylphenyl)carbamoylamino]-4-methylpentanoic acid
CID 945244

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl]-methylamino]propanoic acid?
The IUPAC name of 2-[[2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl]-methylamino]propanoic acid (CID 119913405) is 2-[[2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl]-methylamino]propanoic acid.
What is the SMILES notation for 2-[[2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl]-methylamino]propanoic acid?
The canonical SMILES for 2-[[2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl]-methylamino]propanoic acid is Cc1ccc(NC(=O)NC(=O)CN(C)C(C)C(=O)O)c(C)c1.
What is the InChIKey of 2-[[2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl]-methylamino]propanoic acid?
The InChIKey is RAULBISJUCJZEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O4/c1-9-5-6-12(10(2)7-9)16-15(22)17-13(19)8-18(4)11(3)14(20)21/h5-7,11H,8H2,1-4H3,(H,20,21)(H2,16,17,19,22).
What are the key properties of 2-[[2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl]-methylamino]propanoic acid?
2-[[2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl]-methylamino]propanoic acid has a molecular weight of 307.35 g/mol, XLogP of 1.36, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl]-methylamino]propanoic acid is sourced from PubChem (CID 119913405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).