(2S,3S)-2-methyl-1-[4-[[methyl(2-methylpropanoyl)amino]methyl]benzoyl]piperidine-3-carboxylic acid

C20H28N2O4 — CID 122116003

IUPAC(2S,3S)-2-methyl-1-[4-[[methyl(2-methylpropanoyl)amino]methyl]benzoyl]piperidine-3-carboxylic acid
SMILESCC(C)C(=O)N(C)Cc1ccc(C(=O)N2CCC[C@H](C(=O)O)[C@@H]2C)cc1
InChIInChI=1S/C20H28N2O4/c1-13(2)18(23)21(4)12-15-7-9-16(10-8-15)19(24)22-11-5-6-17(14(22)3)20(25)26/h7-10,13-14,17H,5-6,11-12H2,1-4H3,(H,25,26)/t14-,17-/m0/s1
InChIKeyCIZYRDJFYFOUOY-YOEHRIQHSA-N
MW360.45 g/mol
LogP2.63
Rot. Bonds5

About (2S,3S)-2-methyl-1-[4-[[methyl(2-methylpropanoyl)amino]methyl]benzoyl]piperidine-3-carboxylic acid

(2S,3S)-2-methyl-1-[4-[[methyl(2-methylpropanoyl)amino]methyl]benzoyl]piperidine-3-carboxylic acid (PubChem CID 122116003) has the molecular formula C20H28N2O4 and a molecular weight of 360.45 g/mol. Its IUPAC name is (2S,3S)-2-methyl-1-[4-[[methyl(2-methylpropanoyl)amino]methyl]benzoyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(2S,3S)-2-methyl-1-[4-[[methyl(2-methylpropanoyl)amino]methyl]benzoyl]piperidine-3-carboxylic acid
PubChem CID122116003
Molecular FormulaC20H28N2O4
Molecular Weight360.45 g/mol
Exact Mass360.20
IUPAC Name(2S,3S)-2-methyl-1-[4-[[methyl(2-methylpropanoyl)amino]methyl]benzoyl]piperidine-3-carboxylic acid
SMILESCC(C)C(=O)N(C)Cc1ccc(C(=O)N2CCC[C@H](C(=O)O)[C@@H]2C)cc1
InChIInChI=1S/C20H28N2O4/c1-13(2)18(23)21(4)12-15-7-9-16(10-8-15)19(24)22-11-5-6-17(14(22)3)20(25)26/h7-10,13-14,17H,5-6,11-12H2,1-4H3,(H,25,26)/t14-,17-/m0/s1
InChIKeyCIZYRDJFYFOUOY-YOEHRIQHSA-N
XLogP2.63
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,3S)-1-[4-(ethylsulfanylmethyl)benzoyl]-2-methylpiperidine-3-carboxylic acid
CID 122115591
N-[[4-[3-(1-aminoethyl)piperidine-1-carbonyl]phenyl]methyl]-N,2-dimethylpropanamide;hydrochloride
CID 119594746
(2R,3R)-2-methyl-1-[4-(3,3,3-trifluoropropyl)benzoyl]piperidine-3-carboxylic acid
CID 122116558
N-[[4-[(3R)-3-aminopyrrolidine-1-carbonyl]phenyl]methyl]-N,2-dimethylpropanamide
CID 119411289
N-[[4-[4-(1-aminoethyl)piperidine-1-carbonyl]phenyl]methyl]-N,2-dimethylpropanamide;hydrochloride
CID 119518835
4-methoxy-1-[4-[[methyl(2-methylpropanoyl)amino]methyl]benzoyl]pyrrolidine-2-carboxylic acid
CID 120534511
N-[[4-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)phenyl]methyl]-N,2-dimethylpropanamide
CID 119637144
(2S,3S)-1-[4-[ethyl(propyl)amino]benzoyl]-2-methylpiperidine-3-carboxylic acid
CID 122116337
N,2-dimethyl-N-[[4-[3-(methylaminomethyl)pyrrolidine-1-carbonyl]phenyl]methyl]propanamide;hydrochloride
CID 119540388
N-[[4-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]phenyl]methyl]-N,2-dimethylpropanamide
CID 120748888
2-[1-[4-[(dimethylamino)methyl]benzoyl]pyrrolidin-2-yl]acetic acid
CID 61372238
(2R,3R)-1-[4-(2,2-dimethylpropylcarbamoyl)benzoyl]-2-methylpiperidine-3-carboxylic acid
CID 122116009

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-methyl-1-[4-[[methyl(2-methylpropanoyl)amino]methyl]benzoyl]piperidine-3-carboxylic acid?
The IUPAC name of (2S,3S)-2-methyl-1-[4-[[methyl(2-methylpropanoyl)amino]methyl]benzoyl]piperidine-3-carboxylic acid (CID 122116003) is (2S,3S)-2-methyl-1-[4-[[methyl(2-methylpropanoyl)amino]methyl]benzoyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (2S,3S)-2-methyl-1-[4-[[methyl(2-methylpropanoyl)amino]methyl]benzoyl]piperidine-3-carboxylic acid?
The canonical SMILES for (2S,3S)-2-methyl-1-[4-[[methyl(2-methylpropanoyl)amino]methyl]benzoyl]piperidine-3-carboxylic acid is CC(C)C(=O)N(C)Cc1ccc(C(=O)N2CCC[C@H](C(=O)O)[C@@H]2C)cc1.
What is the InChIKey of (2S,3S)-2-methyl-1-[4-[[methyl(2-methylpropanoyl)amino]methyl]benzoyl]piperidine-3-carboxylic acid?
The InChIKey is CIZYRDJFYFOUOY-YOEHRIQHSA-N. The full InChI is InChI=1S/C20H28N2O4/c1-13(2)18(23)21(4)12-15-7-9-16(10-8-15)19(24)22-11-5-6-17(14(22)3)20(25)26/h7-10,13-14,17H,5-6,11-12H2,1-4H3,(H,25,26)/t14-,17-/m0/s1.
What are the key properties of (2S,3S)-2-methyl-1-[4-[[methyl(2-methylpropanoyl)amino]methyl]benzoyl]piperidine-3-carboxylic acid?
(2S,3S)-2-methyl-1-[4-[[methyl(2-methylpropanoyl)amino]methyl]benzoyl]piperidine-3-carboxylic acid has a molecular weight of 360.45 g/mol, XLogP of 2.63, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-methyl-1-[4-[[methyl(2-methylpropanoyl)amino]methyl]benzoyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 122116003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).