3-[(4-ethylbenzoyl)-methylamino]propanoic acid

C13H17NO3 — CID 60989059

IUPAC3-[(4-ethylbenzoyl)-methylamino]propanoic acid
SMILESCCc1ccc(C(=O)N(C)CCC(=O)O)cc1
InChIInChI=1S/C13H17NO3/c1-3-10-4-6-11(7-5-10)13(17)14(2)9-8-12(15)16/h4-7H,3,8-9H2,1-2H3,(H,15,16)
InChIKeyYEYCEUBFSHEDHH-UHFFFAOYSA-N
MW235.28 g/mol
LogP1.80
Rot. Bonds5

About 3-[(4-ethylbenzoyl)-methylamino]propanoic acid

3-[(4-ethylbenzoyl)-methylamino]propanoic acid (PubChem CID 60989059) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is 3-[(4-ethylbenzoyl)-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[(4-ethylbenzoyl)-methylamino]propanoic acid
PubChem CID60989059
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name3-[(4-ethylbenzoyl)-methylamino]propanoic acid
SMILESCCc1ccc(C(=O)N(C)CCC(=O)O)cc1
InChIInChI=1S/C13H17NO3/c1-3-10-4-6-11(7-5-10)13(17)14(2)9-8-12(15)16/h4-7H,3,8-9H2,1-2H3,(H,15,16)
InChIKeyYEYCEUBFSHEDHH-UHFFFAOYSA-N
XLogP1.80
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[[4-[(dimethylamino)methyl]benzoyl]-methylamino]propanoic acid
CID 60989210
3-[2-(4-ethylphenyl)ethylcarbamoyl-methylamino]propanoic acid
CID 122002816
3-[methyl-(4-methylsulfanylbenzoyl)amino]propanoic acid
CID 60989458
N-(3-bromopropyl)-4-ethyl-N-methylbenzamide
CID 106441145
3-[methyl-[4-(trifluoromethoxy)benzoyl]amino]propanoic acid
CID 60988631
3-[[2-[(4-ethylbenzoyl)amino]thiophene-3-carbonyl]-methylamino]propanoic acid
CID 119362961
4-N-butyl-1-N-(4-ethylphenyl)-4-N-methylbenzene-1,4-dicarboxamide
CID 109048817
4-ethyl-N-methyl-N-(2,2,2-trifluoroethyl)benzamide
CID 69057682
4-[(4-acetylbenzoyl)-methylamino]butanoic acid
CID 119172709
3-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]benzoyl]-methylamino]propanoic acid
CID 119362913
3-[(3-bromobenzoyl)-methylamino]propanoic acid
CID 60989178
3-[methyl-(6-oxo-1H-pyridine-3-carbonyl)amino]propanoic acid
CID 60989966

Frequently Asked Questions

What is the IUPAC name of 3-[(4-ethylbenzoyl)-methylamino]propanoic acid?
The IUPAC name of 3-[(4-ethylbenzoyl)-methylamino]propanoic acid (CID 60989059) is 3-[(4-ethylbenzoyl)-methylamino]propanoic acid.
What is the SMILES notation for 3-[(4-ethylbenzoyl)-methylamino]propanoic acid?
The canonical SMILES for 3-[(4-ethylbenzoyl)-methylamino]propanoic acid is CCc1ccc(C(=O)N(C)CCC(=O)O)cc1.
What is the InChIKey of 3-[(4-ethylbenzoyl)-methylamino]propanoic acid?
The InChIKey is YEYCEUBFSHEDHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-3-10-4-6-11(7-5-10)13(17)14(2)9-8-12(15)16/h4-7H,3,8-9H2,1-2H3,(H,15,16).
What are the key properties of 3-[(4-ethylbenzoyl)-methylamino]propanoic acid?
3-[(4-ethylbenzoyl)-methylamino]propanoic acid has a molecular weight of 235.28 g/mol, XLogP of 1.80, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-ethylbenzoyl)-methylamino]propanoic acid is sourced from PubChem (CID 60989059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).