2-methyl-3-[methyl-[1-(3-pyrrolidin-1-ylphenyl)ethylcarbamoyl]amino]propanoic acid

C18H27N3O3 — CID 122005980

IUPAC2-methyl-3-[methyl-[1-(3-pyrrolidin-1-ylphenyl)ethylcarbamoyl]amino]propanoic acid
SMILESCC(CN(C)C(=O)NC(C)c1cccc(N2CCCC2)c1)C(=O)O
InChIInChI=1S/C18H27N3O3/c1-13(17(22)23)12-20(3)18(24)19-14(2)15-7-6-8-16(11-15)21-9-4-5-10-21/h6-8,11,13-14H,4-5,9-10,12H2,1-3H3,(H,19,24)(H,22,23)
InChIKeyVULHPHQRJIELJX-UHFFFAOYSA-N
MW333.43 g/mol
LogP2.71
Rot. Bonds6

About 2-methyl-3-[methyl-[1-(3-pyrrolidin-1-ylphenyl)ethylcarbamoyl]amino]propanoic acid

2-methyl-3-[methyl-[1-(3-pyrrolidin-1-ylphenyl)ethylcarbamoyl]amino]propanoic acid (PubChem CID 122005980) has the molecular formula C18H27N3O3 and a molecular weight of 333.43 g/mol. Its IUPAC name is 2-methyl-3-[methyl-[1-(3-pyrrolidin-1-ylphenyl)ethylcarbamoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[methyl-[1-(3-pyrrolidin-1-ylphenyl)ethylcarbamoyl]amino]propanoic acid
PubChem CID122005980
Molecular FormulaC18H27N3O3
Molecular Weight333.43 g/mol
Exact Mass333.21
IUPAC Name2-methyl-3-[methyl-[1-(3-pyrrolidin-1-ylphenyl)ethylcarbamoyl]amino]propanoic acid
SMILESCC(CN(C)C(=O)NC(C)c1cccc(N2CCCC2)c1)C(=O)O
InChIInChI=1S/C18H27N3O3/c1-13(17(22)23)12-20(3)18(24)19-14(2)15-7-6-8-16(11-15)21-9-4-5-10-21/h6-8,11,13-14H,4-5,9-10,12H2,1-3H3,(H,19,24)(H,22,23)
InChIKeyVULHPHQRJIELJX-UHFFFAOYSA-N
XLogP2.71
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-N-methyl-3-N-[1-(3-pyrrolidin-1-ylphenyl)ethyl]benzene-1,3-dicarboxamide
CID 166234095
N-[1-(3-pyrrolidin-1-ylphenyl)ethyl]-1H-pyrrole-2-carboxamide
CID 71856468
N-[1-(3-pyrrolidin-1-ylphenyl)ethyl]-2-thiophen-2-ylacetamide
CID 71972333
(2S)-2-(dimethylamino)-2-(3-methylimidazol-4-yl)-N-[(1R)-1-(3-pyrrolidin-1-ylphenyl)ethyl]acetamide
CID 125140689
1-(3-morpholin-4-ylphenyl)ethylcarbamic acid
CID 22605465
2-amino-N-[1-(3-pyrrolidin-1-ylphenyl)ethyl]benzamide;dihydrochloride
CID 119947462
2-methyl-3-[methyl-[[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]carbamoyl]amino]propanoic acid
CID 122011422
N-[(1R)-1-[3-(4-methylpiperazin-1-yl)phenyl]ethyl]propanamide
CID 175743962
3-[bis(3-methoxyphenyl)methylcarbamoyl-methylamino]-2-methylpropanoic acid
CID 122005019
3-[1-(2-chloro-6-fluorophenyl)ethylcarbamoyl-methylamino]-2-methylpropanoic acid
CID 122004984
5-methyl-N-[1-(3-pyrrolidin-1-ylphenyl)ethyl]-1,2-oxazole-3-carboxamide
CID 71972332
N-[(1R)-1-(3-pyrrolidin-1-ylphenyl)ethyl]-1H-pyrazole-5-carboxamide
CID 97053477

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[methyl-[1-(3-pyrrolidin-1-ylphenyl)ethylcarbamoyl]amino]propanoic acid?
The IUPAC name of 2-methyl-3-[methyl-[1-(3-pyrrolidin-1-ylphenyl)ethylcarbamoyl]amino]propanoic acid (CID 122005980) is 2-methyl-3-[methyl-[1-(3-pyrrolidin-1-ylphenyl)ethylcarbamoyl]amino]propanoic acid.
What is the SMILES notation for 2-methyl-3-[methyl-[1-(3-pyrrolidin-1-ylphenyl)ethylcarbamoyl]amino]propanoic acid?
The canonical SMILES for 2-methyl-3-[methyl-[1-(3-pyrrolidin-1-ylphenyl)ethylcarbamoyl]amino]propanoic acid is CC(CN(C)C(=O)NC(C)c1cccc(N2CCCC2)c1)C(=O)O.
What is the InChIKey of 2-methyl-3-[methyl-[1-(3-pyrrolidin-1-ylphenyl)ethylcarbamoyl]amino]propanoic acid?
The InChIKey is VULHPHQRJIELJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O3/c1-13(17(22)23)12-20(3)18(24)19-14(2)15-7-6-8-16(11-15)21-9-4-5-10-21/h6-8,11,13-14H,4-5,9-10,12H2,1-3H3,(H,19,24)(H,22,23).
What are the key properties of 2-methyl-3-[methyl-[1-(3-pyrrolidin-1-ylphenyl)ethylcarbamoyl]amino]propanoic acid?
2-methyl-3-[methyl-[1-(3-pyrrolidin-1-ylphenyl)ethylcarbamoyl]amino]propanoic acid has a molecular weight of 333.43 g/mol, XLogP of 2.71, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[methyl-[1-(3-pyrrolidin-1-ylphenyl)ethylcarbamoyl]amino]propanoic acid is sourced from PubChem (CID 122005980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).