3-[ethyl-[3-[(2-methylcyclopropanecarbonyl)amino]benzoyl]amino]propanoic acid

C17H22N2O4 — CID 119190959

IUPAC3-[ethyl-[3-[(2-methylcyclopropanecarbonyl)amino]benzoyl]amino]propanoic acid
SMILESCCN(CCC(=O)O)C(=O)c1cccc(NC(=O)C2CC2C)c1
InChIInChI=1S/C17H22N2O4/c1-3-19(8-7-15(20)21)17(23)12-5-4-6-13(10-12)18-16(22)14-9-11(14)2/h4-6,10-11,14H,3,7-9H2,1-2H3,(H,18,22)(H,20,21)
InChIKeyKMCBSURGAIMZKI-UHFFFAOYSA-N
MW318.37 g/mol
LogP2.22
Rot. Bonds7

About 3-[ethyl-[3-[(2-methylcyclopropanecarbonyl)amino]benzoyl]amino]propanoic acid

3-[ethyl-[3-[(2-methylcyclopropanecarbonyl)amino]benzoyl]amino]propanoic acid (PubChem CID 119190959) has the molecular formula C17H22N2O4 and a molecular weight of 318.37 g/mol. Its IUPAC name is 3-[ethyl-[3-[(2-methylcyclopropanecarbonyl)amino]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[ethyl-[3-[(2-methylcyclopropanecarbonyl)amino]benzoyl]amino]propanoic acid
PubChem CID119190959
Molecular FormulaC17H22N2O4
Molecular Weight318.37 g/mol
Exact Mass318.16
IUPAC Name3-[ethyl-[3-[(2-methylcyclopropanecarbonyl)amino]benzoyl]amino]propanoic acid
SMILESCCN(CCC(=O)O)C(=O)c1cccc(NC(=O)C2CC2C)c1
InChIInChI=1S/C17H22N2O4/c1-3-19(8-7-15(20)21)17(23)12-5-4-6-13(10-12)18-16(22)14-9-11(14)2/h4-6,10-11,14H,3,7-9H2,1-2H3,(H,18,22)(H,20,21)
InChIKeyKMCBSURGAIMZKI-UHFFFAOYSA-N
XLogP2.22
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-ethyl-N-(2-hydroxyethyl)-3-[(2-methylcyclopropanecarbonyl)amino]benzamide
CID 78866235
2-[methyl-[3-[(2-methylcyclopropanecarbonyl)amino]benzoyl]amino]acetic acid
CID 119136391
trans-(1R,2R)-N-(3-acetylphenyl)-2-methylcyclopropane-1-carboxamide
CID 2111342
1-N,4-N-bis[3-(diethylcarbamoyl)phenyl]cyclohexane-1,4-dicarboxamide
CID 17195088
3-[(3-carbamoylbenzoyl)-ethylamino]propanoic acid
CID 61006679
1-[methyl-[3-[(2-methylcyclopropanecarbonyl)amino]benzoyl]amino]cyclohexane-1-carboxylic acid
CID 120539430
3-[(3-aminocyclopentanecarbonyl)amino]-N,N-diethylbenzamide
CID 119685393
N-[3-(diethylcarbamoyl)phenyl]oxane-4-carboxamide
CID 31973447
3-[(2-methylcyclopropanecarbonyl)amino]-N-(2,2,2-trifluoroethyl)benzamide
CID 51318010
3-[(3-aminocyclopentanecarbonyl)amino]-N,N-diethylbenzamide;hydrochloride
CID 119685392
2-methyl-2-[[3-[(2-methylcyclopropanecarbonyl)amino]benzoyl]amino]butanoic acid
CID 119199006
methyl 3-[[2-(diethylcarbamoyl)cyclopropanecarbonyl]amino]benzoate
CID 109139360

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl-[3-[(2-methylcyclopropanecarbonyl)amino]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[ethyl-[3-[(2-methylcyclopropanecarbonyl)amino]benzoyl]amino]propanoic acid (CID 119190959) is 3-[ethyl-[3-[(2-methylcyclopropanecarbonyl)amino]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[ethyl-[3-[(2-methylcyclopropanecarbonyl)amino]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[ethyl-[3-[(2-methylcyclopropanecarbonyl)amino]benzoyl]amino]propanoic acid is CCN(CCC(=O)O)C(=O)c1cccc(NC(=O)C2CC2C)c1.
What is the InChIKey of 3-[ethyl-[3-[(2-methylcyclopropanecarbonyl)amino]benzoyl]amino]propanoic acid?
The InChIKey is KMCBSURGAIMZKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O4/c1-3-19(8-7-15(20)21)17(23)12-5-4-6-13(10-12)18-16(22)14-9-11(14)2/h4-6,10-11,14H,3,7-9H2,1-2H3,(H,18,22)(H,20,21).
What are the key properties of 3-[ethyl-[3-[(2-methylcyclopropanecarbonyl)amino]benzoyl]amino]propanoic acid?
3-[ethyl-[3-[(2-methylcyclopropanecarbonyl)amino]benzoyl]amino]propanoic acid has a molecular weight of 318.37 g/mol, XLogP of 2.22, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl-[3-[(2-methylcyclopropanecarbonyl)amino]benzoyl]amino]propanoic acid is sourced from PubChem (CID 119190959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).