2-[(3-methylphenyl)methyl]-3-[(1-propanoylpiperidine-2-carbonyl)amino]propanoic acid

C20H28N2O4 — CID 119242959

IUPAC2-[(3-methylphenyl)methyl]-3-[(1-propanoylpiperidine-2-carbonyl)amino]propanoic acid
SMILESCCC(=O)N1CCCCC1C(=O)NCC(Cc1cccc(C)c1)C(=O)O
InChIInChI=1S/C20H28N2O4/c1-3-18(23)22-10-5-4-9-17(22)19(24)21-13-16(20(25)26)12-15-8-6-7-14(2)11-15/h6-8,11,16-17H,3-5,9-10,12-13H2,1-2H3,(H,21,24)(H,25,26)
InChIKeyRYAODFLAKOQNAX-UHFFFAOYSA-N
MW360.45 g/mol
LogP2.15
Rot. Bonds7

About 2-[(3-methylphenyl)methyl]-3-[(1-propanoylpiperidine-2-carbonyl)amino]propanoic acid

2-[(3-methylphenyl)methyl]-3-[(1-propanoylpiperidine-2-carbonyl)amino]propanoic acid (PubChem CID 119242959) has the molecular formula C20H28N2O4 and a molecular weight of 360.45 g/mol. Its IUPAC name is 2-[(3-methylphenyl)methyl]-3-[(1-propanoylpiperidine-2-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name2-[(3-methylphenyl)methyl]-3-[(1-propanoylpiperidine-2-carbonyl)amino]propanoic acid
PubChem CID119242959
Molecular FormulaC20H28N2O4
Molecular Weight360.45 g/mol
Exact Mass360.20
IUPAC Name2-[(3-methylphenyl)methyl]-3-[(1-propanoylpiperidine-2-carbonyl)amino]propanoic acid
SMILESCCC(=O)N1CCCCC1C(=O)NCC(Cc1cccc(C)c1)C(=O)O
InChIInChI=1S/C20H28N2O4/c1-3-18(23)22-10-5-4-9-17(22)19(24)21-13-16(20(25)26)12-15-8-6-7-14(2)11-15/h6-8,11,16-17H,3-5,9-10,12-13H2,1-2H3,(H,21,24)(H,25,26)
InChIKeyRYAODFLAKOQNAX-UHFFFAOYSA-N
XLogP2.15
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[(3-methylphenyl)methyl]-3-[[(2S)-1-methylsulfonylpiperidine-2-carbonyl]amino]propanoic acid
CID 125154147
2-[[(2-methylcyclopropanecarbonyl)amino]methyl]-3-(3-methylphenyl)propanoic acid
CID 71915487
N-[2-(furan-2-yl)-2-hydroxyethyl]-1-propanoylpiperidine-2-carboxamide
CID 110906621
(2S)-1-(cyclopropanecarbonyl)-N-[(1R)-1-cyclopropyl-2-(3-methylphenyl)ethyl]pyrrolidine-2-carboxamide
CID 99846399
2-[[[4-(cyclopropanecarbonylamino)benzoyl]amino]methyl]-3-(3-methylphenyl)propanoic acid
CID 119243250
2-[[(1-ethylcyclobutanecarbonyl)amino]methyl]-3-(3-methylphenyl)propanoic acid
CID 119242901
(2R)-2-[[[(2R)-1,4-dioxane-2-carbonyl]amino]methyl]-3-(3-methylphenyl)propanoic acid
CID 125153012
2-[(3-cyclopropylpropanoylamino)methyl]-3-(3-methylphenyl)propanoic acid
CID 119243317
(2R)-N-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-1-propanoylpiperidine-2-carboxamide
CID 95273682
1-[3-[[(1-propanoylpiperidine-2-carbonyl)amino]methyl]phenyl]pyrazole-3-carboxylic acid
CID 120629457
2-[[[1-(4-fluorophenyl)-2-oxopyrrolidine-3-carbonyl]amino]methyl]-3-(3-methylphenyl)propanoic acid
CID 119243142
2-[(3-methylphenyl)methyl]-3-[3-(oxan-2-yl)propanoylamino]propanoic acid
CID 119243325

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methylphenyl)methyl]-3-[(1-propanoylpiperidine-2-carbonyl)amino]propanoic acid?
The IUPAC name of 2-[(3-methylphenyl)methyl]-3-[(1-propanoylpiperidine-2-carbonyl)amino]propanoic acid (CID 119242959) is 2-[(3-methylphenyl)methyl]-3-[(1-propanoylpiperidine-2-carbonyl)amino]propanoic acid.
What is the SMILES notation for 2-[(3-methylphenyl)methyl]-3-[(1-propanoylpiperidine-2-carbonyl)amino]propanoic acid?
The canonical SMILES for 2-[(3-methylphenyl)methyl]-3-[(1-propanoylpiperidine-2-carbonyl)amino]propanoic acid is CCC(=O)N1CCCCC1C(=O)NCC(Cc1cccc(C)c1)C(=O)O.
What is the InChIKey of 2-[(3-methylphenyl)methyl]-3-[(1-propanoylpiperidine-2-carbonyl)amino]propanoic acid?
The InChIKey is RYAODFLAKOQNAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O4/c1-3-18(23)22-10-5-4-9-17(22)19(24)21-13-16(20(25)26)12-15-8-6-7-14(2)11-15/h6-8,11,16-17H,3-5,9-10,12-13H2,1-2H3,(H,21,24)(H,25,26).
What are the key properties of 2-[(3-methylphenyl)methyl]-3-[(1-propanoylpiperidine-2-carbonyl)amino]propanoic acid?
2-[(3-methylphenyl)methyl]-3-[(1-propanoylpiperidine-2-carbonyl)amino]propanoic acid has a molecular weight of 360.45 g/mol, XLogP of 2.15, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methylphenyl)methyl]-3-[(1-propanoylpiperidine-2-carbonyl)amino]propanoic acid is sourced from PubChem (CID 119242959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).