2-[3-(3-methylpiperidin-1-yl)propanoylamino]-2-phenylacetic acid

C17H24N2O3 — CID 53215856

IUPAC2-[3-(3-methylpiperidin-1-yl)propanoylamino]-2-phenylacetic acid
SMILESCC1CCCN(CCC(=O)NC(C(=O)O)c2ccccc2)C1
InChIInChI=1S/C17H24N2O3/c1-13-6-5-10-19(12-13)11-9-15(20)18-16(17(21)22)14-7-3-2-4-8-14/h2-4,7-8,13,16H,5-6,9-12H2,1H3,(H,18,20)(H,21,22)
InChIKeyMPAVFIMFSMFTKB-UHFFFAOYSA-N
MW304.39 g/mol
LogP2.05
Rot. Bonds6

About 2-[3-(3-methylpiperidin-1-yl)propanoylamino]-2-phenylacetic acid

2-[3-(3-methylpiperidin-1-yl)propanoylamino]-2-phenylacetic acid (PubChem CID 53215856) has the molecular formula C17H24N2O3 and a molecular weight of 304.39 g/mol. Its IUPAC name is 2-[3-(3-methylpiperidin-1-yl)propanoylamino]-2-phenylacetic acid.

Molecular Properties

Compound Name2-[3-(3-methylpiperidin-1-yl)propanoylamino]-2-phenylacetic acid
PubChem CID53215856
Molecular FormulaC17H24N2O3
Molecular Weight304.39 g/mol
Exact Mass304.18
IUPAC Name2-[3-(3-methylpiperidin-1-yl)propanoylamino]-2-phenylacetic acid
SMILESCC1CCCN(CCC(=O)NC(C(=O)O)c2ccccc2)C1
InChIInChI=1S/C17H24N2O3/c1-13-6-5-10-19(12-13)11-9-15(20)18-16(17(21)22)14-7-3-2-4-8-14/h2-4,7-8,13,16H,5-6,9-12H2,1H3,(H,18,20)(H,21,22)
InChIKeyMPAVFIMFSMFTKB-UHFFFAOYSA-N
XLogP2.05
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(3S)-3-methylpiperidin-1-yl]-N-phenylpropanamide
CID 739976
N-benzhydryl-2-[(3R)-3-methylpiperidin-1-yl]acetamide
CID 2681889
3-[3-(3-methylpiperidin-1-yl)propanoylamino]butanoic acid
CID 53215755
3-[(3R)-3-methylpiperidin-1-yl]-N-(2-phenylphenyl)propanamide
CID 30099813
4-methyl-2-[3-(3-methylpiperidin-1-yl)propanoylamino]pentanoic acid
CID 52983770
N-(2-chlorophenyl)-3-(3-methylpiperidin-1-yl)propanamide
CID 3145302
3-(3-methylpiperidin-1-yl)-N-(4-phenoxyphenyl)propanamide
CID 109032975
2-(3-methylsulfanylpropanoylamino)-2-phenylacetic acid
CID 43183450
3-(3-methylpiperidin-1-yl)-1-(4-phenylphenyl)propan-1-one
CID 82051046
(2S)-2-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)propanoylamino]-2-phenylacetic acid
CID 119372514
3-[(3R)-3-methylpiperidin-1-yl]propanoic acid
CID 7258528
N-(3-methylphenyl)-3-[(3R)-3-methylpiperidin-1-yl]propanamide
CID 739962

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-methylpiperidin-1-yl)propanoylamino]-2-phenylacetic acid?
The IUPAC name of 2-[3-(3-methylpiperidin-1-yl)propanoylamino]-2-phenylacetic acid (CID 53215856) is 2-[3-(3-methylpiperidin-1-yl)propanoylamino]-2-phenylacetic acid.
What is the SMILES notation for 2-[3-(3-methylpiperidin-1-yl)propanoylamino]-2-phenylacetic acid?
The canonical SMILES for 2-[3-(3-methylpiperidin-1-yl)propanoylamino]-2-phenylacetic acid is CC1CCCN(CCC(=O)NC(C(=O)O)c2ccccc2)C1.
What is the InChIKey of 2-[3-(3-methylpiperidin-1-yl)propanoylamino]-2-phenylacetic acid?
The InChIKey is MPAVFIMFSMFTKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O3/c1-13-6-5-10-19(12-13)11-9-15(20)18-16(17(21)22)14-7-3-2-4-8-14/h2-4,7-8,13,16H,5-6,9-12H2,1H3,(H,18,20)(H,21,22).
What are the key properties of 2-[3-(3-methylpiperidin-1-yl)propanoylamino]-2-phenylacetic acid?
2-[3-(3-methylpiperidin-1-yl)propanoylamino]-2-phenylacetic acid has a molecular weight of 304.39 g/mol, XLogP of 2.05, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-methylpiperidin-1-yl)propanoylamino]-2-phenylacetic acid is sourced from PubChem (CID 53215856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).