(2R,3R)-2-methyl-1-[2-[3-(4-methylphenyl)propanoylamino]acetyl]piperidine-3-carboxylic acid

C19H26N2O4 — CID 122115743

IUPAC(2R,3R)-2-methyl-1-[2-[3-(4-methylphenyl)propanoylamino]acetyl]piperidine-3-carboxylic acid
SMILESCc1ccc(CCC(=O)NCC(=O)N2CCC[C@@H](C(=O)O)[C@H]2C)cc1
InChIInChI=1S/C19H26N2O4/c1-13-5-7-15(8-6-13)9-10-17(22)20-12-18(23)21-11-3-4-16(14(21)2)19(24)25/h5-8,14,16H,3-4,9-12H2,1-2H3,(H,20,22)(H,24,25)/t14-,16-/m1/s1
InChIKeyZHWKRFMERBYFLR-GDBMZVCRSA-N
MW346.43 g/mol
LogP1.76
Rot. Bonds6

About (2R,3R)-2-methyl-1-[2-[3-(4-methylphenyl)propanoylamino]acetyl]piperidine-3-carboxylic acid

(2R,3R)-2-methyl-1-[2-[3-(4-methylphenyl)propanoylamino]acetyl]piperidine-3-carboxylic acid (PubChem CID 122115743) has the molecular formula C19H26N2O4 and a molecular weight of 346.43 g/mol. Its IUPAC name is (2R,3R)-2-methyl-1-[2-[3-(4-methylphenyl)propanoylamino]acetyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(2R,3R)-2-methyl-1-[2-[3-(4-methylphenyl)propanoylamino]acetyl]piperidine-3-carboxylic acid
PubChem CID122115743
Molecular FormulaC19H26N2O4
Molecular Weight346.43 g/mol
Exact Mass346.19
IUPAC Name(2R,3R)-2-methyl-1-[2-[3-(4-methylphenyl)propanoylamino]acetyl]piperidine-3-carboxylic acid
SMILESCc1ccc(CCC(=O)NCC(=O)N2CCC[C@@H](C(=O)O)[C@H]2C)cc1
InChIInChI=1S/C19H26N2O4/c1-13-5-7-15(8-6-13)9-10-17(22)20-12-18(23)21-11-3-4-16(14(21)2)19(24)25/h5-8,14,16H,3-4,9-12H2,1-2H3,(H,20,22)(H,24,25)/t14-,16-/m1/s1
InChIKeyZHWKRFMERBYFLR-GDBMZVCRSA-N
XLogP1.76
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(2,3-dimethylpiperazin-1-yl)-2-oxoethyl]-3-(4-methylphenyl)propanamide
CID 120571482
N-[2-[2-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-(4-methylphenyl)propanamide;hydrochloride
CID 119632681
6-methyl-1-[2-[3-(4-methylphenyl)propanoylamino]acetyl]piperidine-3-carboxylic acid
CID 122113753
1-[2-[3-(4-methylphenyl)propanoylamino]acetyl]piperidine-4-carboxylic acid
CID 119166509
N-[2-(azetidin-1-yl)-2-oxoethyl]-3-(4-methylphenyl)propanamide
CID 60610713
N-[2-(3-aminopiperidin-1-yl)-2-oxoethyl]-3-(4-methylphenyl)propanamide
CID 119379387
(2R,3R)-2-methyl-1-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetyl]piperidine-3-carboxylic acid
CID 122114902
(2S,3S)-1-[3-(4-ethoxyphenyl)propanoyl]-2-methylpiperidine-3-carboxylic acid
CID 122115501
2-[3-(4-methylphenyl)propanoylamino]cyclohexane-1-carboxylic acid
CID 64812086
(2R,3R)-1-[3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]propanoyl]-2-methylpiperidine-3-carboxylic acid
CID 122115855
(2S,3S)-2-methyl-1-[2-methyl-3-(4-methylphenyl)propanoyl]piperidine-3-carboxylic acid
CID 122116521
2-[3-(4-methylphenyl)propanoylamino]acetic acid
CID 43354539

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-methyl-1-[2-[3-(4-methylphenyl)propanoylamino]acetyl]piperidine-3-carboxylic acid?
The IUPAC name of (2R,3R)-2-methyl-1-[2-[3-(4-methylphenyl)propanoylamino]acetyl]piperidine-3-carboxylic acid (CID 122115743) is (2R,3R)-2-methyl-1-[2-[3-(4-methylphenyl)propanoylamino]acetyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (2R,3R)-2-methyl-1-[2-[3-(4-methylphenyl)propanoylamino]acetyl]piperidine-3-carboxylic acid?
The canonical SMILES for (2R,3R)-2-methyl-1-[2-[3-(4-methylphenyl)propanoylamino]acetyl]piperidine-3-carboxylic acid is Cc1ccc(CCC(=O)NCC(=O)N2CCC[C@@H](C(=O)O)[C@H]2C)cc1.
What is the InChIKey of (2R,3R)-2-methyl-1-[2-[3-(4-methylphenyl)propanoylamino]acetyl]piperidine-3-carboxylic acid?
The InChIKey is ZHWKRFMERBYFLR-GDBMZVCRSA-N. The full InChI is InChI=1S/C19H26N2O4/c1-13-5-7-15(8-6-13)9-10-17(22)20-12-18(23)21-11-3-4-16(14(21)2)19(24)25/h5-8,14,16H,3-4,9-12H2,1-2H3,(H,20,22)(H,24,25)/t14-,16-/m1/s1.
What are the key properties of (2R,3R)-2-methyl-1-[2-[3-(4-methylphenyl)propanoylamino]acetyl]piperidine-3-carboxylic acid?
(2R,3R)-2-methyl-1-[2-[3-(4-methylphenyl)propanoylamino]acetyl]piperidine-3-carboxylic acid has a molecular weight of 346.43 g/mol, XLogP of 1.76, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-methyl-1-[2-[3-(4-methylphenyl)propanoylamino]acetyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 122115743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).