3-[1-[1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl]piperidin-3-yl]propanoic acid

C21H32N2O3 — CID 122101313

IUPAC3-[1-[1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl]piperidin-3-yl]propanoic acid
SMILESCc1cccc(C(C)C)c1NC(=O)C(C)N1CCCC(CCC(=O)O)C1
InChIInChI=1S/C21H32N2O3/c1-14(2)18-9-5-7-15(3)20(18)22-21(26)16(4)23-12-6-8-17(13-23)10-11-19(24)25/h5,7,9,14,16-17H,6,8,10-13H2,1-4H3,(H,22,26)(H,24,25)
InChIKeyUXEKDQYUVUJDDS-UHFFFAOYSA-N
MW360.50 g/mol
LogP4.02
Rot. Bonds7

About 3-[1-[1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl]piperidin-3-yl]propanoic acid

3-[1-[1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl]piperidin-3-yl]propanoic acid (PubChem CID 122101313) has the molecular formula C21H32N2O3 and a molecular weight of 360.50 g/mol. Its IUPAC name is 3-[1-[1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl]piperidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl]piperidin-3-yl]propanoic acid
PubChem CID122101313
Molecular FormulaC21H32N2O3
Molecular Weight360.50 g/mol
Exact Mass360.24
IUPAC Name3-[1-[1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl]piperidin-3-yl]propanoic acid
SMILESCc1cccc(C(C)C)c1NC(=O)C(C)N1CCCC(CCC(=O)O)C1
InChIInChI=1S/C21H32N2O3/c1-14(2)18-9-5-7-15(3)20(18)22-21(26)16(4)23-12-6-8-17(13-23)10-11-19(24)25/h5,7,9,14,16-17H,6,8,10-13H2,1-4H3,(H,22,26)(H,24,25)
InChIKeyUXEKDQYUVUJDDS-UHFFFAOYSA-N
XLogP4.02
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.50
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[1-[1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl]piperidin-3-yl]propanoic acid with MolForge

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Related Compounds

3-[1-[1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl]piperidin-3-yl]propanoic acid
CID 122101242
3-[1-[1-(2-methylphenyl)ethyl]piperidin-3-yl]propanoic acid
CID 65071978
3-[1-[1-(4-chloroanilino)-1-oxopropan-2-yl]piperidin-3-yl]propanoic acid
CID 122101314
3-[1-[1-(3-methylsulfanylanilino)-1-oxopropan-2-yl]piperidin-3-yl]propanoic acid
CID 122101195
3-[1-[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl]piperidin-3-yl]propanoic acid
CID 122101339
(3aS,6aR)-2-[1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120680425
4-amino-5-(2-methyl-6-propan-2-ylanilino)-5-oxopentanoic acid
CID 64895201
3-[1-[1-(2,4-dimethylphenyl)ethyl]piperidin-3-yl]propanoic acid
CID 65072129
(3S,4S)-1-[1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120954026
N-(2-methyl-6-propan-2-ylphenyl)-2-[4-[(1-propan-2-ylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]propanamide
CID 138038502
N-(2,5-dimethylphenyl)-2-[3-(hydroxymethyl)piperidin-1-yl]propanamide
CID 110880134
3-methyl-N-(2-methyl-6-propan-2-ylphenyl)piperidine-1-carboxamide
CID 47195287

Frequently Asked Questions

What is the IUPAC name of 3-[1-[1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl]piperidin-3-yl]propanoic acid?
The IUPAC name of 3-[1-[1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl]piperidin-3-yl]propanoic acid (CID 122101313) is 3-[1-[1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl]piperidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[1-[1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl]piperidin-3-yl]propanoic acid?
The canonical SMILES for 3-[1-[1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl]piperidin-3-yl]propanoic acid is Cc1cccc(C(C)C)c1NC(=O)C(C)N1CCCC(CCC(=O)O)C1.
What is the InChIKey of 3-[1-[1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl]piperidin-3-yl]propanoic acid?
The InChIKey is UXEKDQYUVUJDDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O3/c1-14(2)18-9-5-7-15(3)20(18)22-21(26)16(4)23-12-6-8-17(13-23)10-11-19(24)25/h5,7,9,14,16-17H,6,8,10-13H2,1-4H3,(H,22,26)(H,24,25).
What are the key properties of 3-[1-[1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl]piperidin-3-yl]propanoic acid?
3-[1-[1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl]piperidin-3-yl]propanoic acid has a molecular weight of 360.50 g/mol, XLogP of 4.02, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl]piperidin-3-yl]propanoic acid is sourced from PubChem (CID 122101313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).