3-[(2-methylpiperidine-2-carbonyl)amino]-3-thiophen-2-ylpropanoic acid

C14H20N2O3S — CID 104596315

IUPAC3-[(2-methylpiperidine-2-carbonyl)amino]-3-thiophen-2-ylpropanoic acid
SMILESCC1(C(=O)NC(CC(=O)O)c2cccs2)CCCCN1
InChIInChI=1S/C14H20N2O3S/c1-14(6-2-3-7-15-14)13(19)16-10(9-12(17)18)11-5-4-8-20-11/h4-5,8,10,15H,2-3,6-7,9H2,1H3,(H,16,19)(H,17,18)
InChIKeyXGPCNOVLCMBJIS-UHFFFAOYSA-N
MW296.39 g/mol
LogP1.91
Rot. Bonds5

About 3-[(2-methylpiperidine-2-carbonyl)amino]-3-thiophen-2-ylpropanoic acid

3-[(2-methylpiperidine-2-carbonyl)amino]-3-thiophen-2-ylpropanoic acid (PubChem CID 104596315) has the molecular formula C14H20N2O3S and a molecular weight of 296.39 g/mol. Its IUPAC name is 3-[(2-methylpiperidine-2-carbonyl)amino]-3-thiophen-2-ylpropanoic acid.

Molecular Properties

Compound Name3-[(2-methylpiperidine-2-carbonyl)amino]-3-thiophen-2-ylpropanoic acid
PubChem CID104596315
Molecular FormulaC14H20N2O3S
Molecular Weight296.39 g/mol
Exact Mass296.12
IUPAC Name3-[(2-methylpiperidine-2-carbonyl)amino]-3-thiophen-2-ylpropanoic acid
SMILESCC1(C(=O)NC(CC(=O)O)c2cccs2)CCCCN1
InChIInChI=1S/C14H20N2O3S/c1-14(6-2-3-7-15-14)13(19)16-10(9-12(17)18)11-5-4-8-20-11/h4-5,8,10,15H,2-3,6-7,9H2,1H3,(H,16,19)(H,17,18)
InChIKeyXGPCNOVLCMBJIS-UHFFFAOYSA-N
XLogP1.91
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 51.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2-methylpyrrolidine-2-carbonyl)amino]-2-thiophen-2-ylacetic acid
CID 113278766
(2-methylpiperidin-2-yl)-thiophen-2-ylmethanone
CID 116614225
N-(3-hydroxy-1-phenylpropyl)-2-methylpyrrolidine-2-carboxamide;hydrochloride
CID 110012103
N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-2-methylpiperidine-2-carboxamide
CID 107863134
N-[1-(3-chlorophenyl)propyl]-2-methylpiperidine-2-carboxamide
CID 104596194
methyl 2-[(2-methylpiperidine-2-carbonyl)amino]-2-phenylacetate
CID 104596729
3-(2-chloropropanoylamino)-3-thiophen-2-ylpropanoic acid
CID 43700897
3-[(2-amino-2-methylpropanoyl)amino]-3-thiophen-2-ylpropanoic acid
CID 61266982
(2S)-3-hydroxy-2-[(2-methylpiperidine-2-carbonyl)amino]propanoic acid
CID 104596612
3-(butanoylamino)-3-thiophen-2-ylpropanoic acid
CID 60750131
3-[(2-ethylphenyl)methylamino]-3-thiophen-2-ylpropanoic acid
CID 62392453
1-(1-thiophen-2-ylpropylcarbamoyl)cyclopropane-1-carboxylic acid
CID 62096618

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methylpiperidine-2-carbonyl)amino]-3-thiophen-2-ylpropanoic acid?
The IUPAC name of 3-[(2-methylpiperidine-2-carbonyl)amino]-3-thiophen-2-ylpropanoic acid (CID 104596315) is 3-[(2-methylpiperidine-2-carbonyl)amino]-3-thiophen-2-ylpropanoic acid.
What is the SMILES notation for 3-[(2-methylpiperidine-2-carbonyl)amino]-3-thiophen-2-ylpropanoic acid?
The canonical SMILES for 3-[(2-methylpiperidine-2-carbonyl)amino]-3-thiophen-2-ylpropanoic acid is CC1(C(=O)NC(CC(=O)O)c2cccs2)CCCCN1.
What is the InChIKey of 3-[(2-methylpiperidine-2-carbonyl)amino]-3-thiophen-2-ylpropanoic acid?
The InChIKey is XGPCNOVLCMBJIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3S/c1-14(6-2-3-7-15-14)13(19)16-10(9-12(17)18)11-5-4-8-20-11/h4-5,8,10,15H,2-3,6-7,9H2,1H3,(H,16,19)(H,17,18).
What are the key properties of 3-[(2-methylpiperidine-2-carbonyl)amino]-3-thiophen-2-ylpropanoic acid?
3-[(2-methylpiperidine-2-carbonyl)amino]-3-thiophen-2-ylpropanoic acid has a molecular weight of 296.39 g/mol, XLogP of 1.91, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methylpiperidine-2-carbonyl)amino]-3-thiophen-2-ylpropanoic acid is sourced from PubChem (CID 104596315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).