2-methyl-3-[methyl-(5-methyl-2-pyrrolidin-1-ylbenzoyl)amino]propanoic acid

C17H24N2O3 — CID 122111662

IUPAC2-methyl-3-[methyl-(5-methyl-2-pyrrolidin-1-ylbenzoyl)amino]propanoic acid
SMILESCc1ccc(N2CCCC2)c(C(=O)N(C)CC(C)C(=O)O)c1
InChIInChI=1S/C17H24N2O3/c1-12-6-7-15(19-8-4-5-9-19)14(10-12)16(20)18(3)11-13(2)17(21)22/h6-7,10,13H,4-5,8-9,11H2,1-3H3,(H,21,22)
InChIKeyDIKHBEGTQOTCCK-UHFFFAOYSA-N
MW304.39 g/mol
LogP2.39
Rot. Bonds5

About 2-methyl-3-[methyl-(5-methyl-2-pyrrolidin-1-ylbenzoyl)amino]propanoic acid

2-methyl-3-[methyl-(5-methyl-2-pyrrolidin-1-ylbenzoyl)amino]propanoic acid (PubChem CID 122111662) has the molecular formula C17H24N2O3 and a molecular weight of 304.39 g/mol. Its IUPAC name is 2-methyl-3-[methyl-(5-methyl-2-pyrrolidin-1-ylbenzoyl)amino]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[methyl-(5-methyl-2-pyrrolidin-1-ylbenzoyl)amino]propanoic acid
PubChem CID122111662
Molecular FormulaC17H24N2O3
Molecular Weight304.39 g/mol
Exact Mass304.18
IUPAC Name2-methyl-3-[methyl-(5-methyl-2-pyrrolidin-1-ylbenzoyl)amino]propanoic acid
SMILESCc1ccc(N2CCCC2)c(C(=O)N(C)CC(C)C(=O)O)c1
InChIInChI=1S/C17H24N2O3/c1-12-6-7-15(19-8-4-5-9-19)14(10-12)16(20)18(3)11-13(2)17(21)22/h6-7,10,13H,4-5,8-9,11H2,1-3H3,(H,21,22)
InChIKeyDIKHBEGTQOTCCK-UHFFFAOYSA-N
XLogP2.39
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-3-[methyl-(3-nitro-4-pyrrolidin-1-ylbenzoyl)amino]propanoic acid
CID 119228109
2-[(5-methyl-2-pyrrolidin-1-ylbenzoyl)amino]propanoic acid
CID 119348543
N-(2-hydroxy-2,3-dimethylbutyl)-5-methyl-2-pyrrolidin-1-ylbenzamide
CID 111484468
1-(5-methyl-2-piperidin-1-ylphenyl)ethanone
CID 117309750
2-methyl-3-[methyl-(2-pyrrolidin-1-ylthieno[2,3-d][1,3]thiazole-5-carbonyl)amino]propanoic acid
CID 122111450
3-[(2,4-difluorobenzoyl)-methylamino]-2-methylpropanoic acid
CID 55008235
cyclopropyl-[2-[4-(dimethylamino)piperidin-1-yl]-5-methylphenyl]methanone
CID 155205280
4-methyl-2-piperidin-1-ylbenzoic acid
CID 62710167
1-(4-methyl-2-prop-1-en-2-ylphenyl)pyrrolidine
CID 145007823
3-[(4-bromo-2,5-dimethylbenzoyl)-methylamino]-2-methylpropanoic acid
CID 120524139
2-(4-acetyl-1,4-diazepan-1-yl)-5-methylbenzoic acid
CID 62515359
2-hydroxy-N,5-dimethyl-N-(2-oxo-2-pyrrolidin-1-ylethyl)benzamide
CID 47140666

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[methyl-(5-methyl-2-pyrrolidin-1-ylbenzoyl)amino]propanoic acid?
The IUPAC name of 2-methyl-3-[methyl-(5-methyl-2-pyrrolidin-1-ylbenzoyl)amino]propanoic acid (CID 122111662) is 2-methyl-3-[methyl-(5-methyl-2-pyrrolidin-1-ylbenzoyl)amino]propanoic acid.
What is the SMILES notation for 2-methyl-3-[methyl-(5-methyl-2-pyrrolidin-1-ylbenzoyl)amino]propanoic acid?
The canonical SMILES for 2-methyl-3-[methyl-(5-methyl-2-pyrrolidin-1-ylbenzoyl)amino]propanoic acid is Cc1ccc(N2CCCC2)c(C(=O)N(C)CC(C)C(=O)O)c1.
What is the InChIKey of 2-methyl-3-[methyl-(5-methyl-2-pyrrolidin-1-ylbenzoyl)amino]propanoic acid?
The InChIKey is DIKHBEGTQOTCCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O3/c1-12-6-7-15(19-8-4-5-9-19)14(10-12)16(20)18(3)11-13(2)17(21)22/h6-7,10,13H,4-5,8-9,11H2,1-3H3,(H,21,22).
What are the key properties of 2-methyl-3-[methyl-(5-methyl-2-pyrrolidin-1-ylbenzoyl)amino]propanoic acid?
2-methyl-3-[methyl-(5-methyl-2-pyrrolidin-1-ylbenzoyl)amino]propanoic acid has a molecular weight of 304.39 g/mol, XLogP of 2.39, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[methyl-(5-methyl-2-pyrrolidin-1-ylbenzoyl)amino]propanoic acid is sourced from PubChem (CID 122111662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).