(3S)-1-[2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoyl]piperidine-3-carboxylic acid

C20H28N2O6 — CID 119173519

IUPAC(3S)-1-[2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoyl]piperidine-3-carboxylic acid
SMILESCOc1cc(OC)cc(C(=O)NC(C(=O)N2CCC[C@H](C(=O)O)C2)C(C)C)c1
InChIInChI=1S/C20H28N2O6/c1-12(2)17(19(24)22-7-5-6-13(11-22)20(25)26)21-18(23)14-8-15(27-3)10-16(9-14)28-4/h8-10,12-13,17H,5-7,11H2,1-4H3,(H,21,23)(H,25,26)/t13-,17?/m0/s1
InChIKeyGETJQJOSAHZSDQ-CWQZNGJJSA-N
MW392.45 g/mol
LogP1.78
Rot. Bonds7

About (3S)-1-[2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoyl]piperidine-3-carboxylic acid

(3S)-1-[2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoyl]piperidine-3-carboxylic acid (PubChem CID 119173519) has the molecular formula C20H28N2O6 and a molecular weight of 392.45 g/mol. Its IUPAC name is (3S)-1-[2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoyl]piperidine-3-carboxylic acid
PubChem CID119173519
Molecular FormulaC20H28N2O6
Molecular Weight392.45 g/mol
Exact Mass392.19
IUPAC Name(3S)-1-[2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoyl]piperidine-3-carboxylic acid
SMILESCOc1cc(OC)cc(C(=O)NC(C(=O)N2CCC[C@H](C(=O)O)C2)C(C)C)c1
InChIInChI=1S/C20H28N2O6/c1-12(2)17(19(24)22-7-5-6-13(11-22)20(25)26)21-18(23)14-8-15(27-3)10-16(9-14)28-4/h8-10,12-13,17H,5-7,11H2,1-4H3,(H,21,23)(H,25,26)/t13-,17?/m0/s1
InChIKeyGETJQJOSAHZSDQ-CWQZNGJJSA-N
XLogP1.78
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.45
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3,5-dimethoxy-N-[(2S)-3-methyl-1-[(3R)-3-methylpiperidin-1-yl]-1-oxobutan-2-yl]benzamide
CID 33235124
(3S)-1-[2-[(4-chlorobenzoyl)amino]-3-methylbutanoyl]piperidine-3-carboxylic acid
CID 119173939
N-[1-(4-aminopiperidin-1-yl)-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide
CID 119375717
N-[1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide;hydrochloride
CID 119638115
(3S)-1-(3,5-dimethoxybenzoyl)piperidine-3-carboxylic acid
CID 858669
4-methoxy-N-[(2S)-3-methyl-1-oxo-1-piperidin-1-ylbutan-2-yl]benzamide
CID 7997539
(3R)-1-[2-(carbamoylamino)-3-methylbutanoyl]piperidine-3-carboxylic acid
CID 81118766
(3S)-1-[3-methyl-2-(3-methylbutanoylamino)butanoyl]piperidine-3-carboxylic acid
CID 119174275
1-[3-methyl-2-[(2-phenylacetyl)amino]butanoyl]piperidine-3-carboxylic acid
CID 119167769
cis-(1S,3R)-3-[[2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoyl]amino]cyclopentane-1-carboxylic acid
CID 120676112
N-[1-[4-(4-acetylphenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide
CID 4787046
3,4-dimethoxy-N-[(2S)-3-methyl-1-oxo-1-piperidin-1-ylbutan-2-yl]benzamide
CID 110349066

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoyl]piperidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoyl]piperidine-3-carboxylic acid (CID 119173519) is (3S)-1-[2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoyl]piperidine-3-carboxylic acid is COc1cc(OC)cc(C(=O)NC(C(=O)N2CCC[C@H](C(=O)O)C2)C(C)C)c1.
What is the InChIKey of (3S)-1-[2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoyl]piperidine-3-carboxylic acid?
The InChIKey is GETJQJOSAHZSDQ-CWQZNGJJSA-N. The full InChI is InChI=1S/C20H28N2O6/c1-12(2)17(19(24)22-7-5-6-13(11-22)20(25)26)21-18(23)14-8-15(27-3)10-16(9-14)28-4/h8-10,12-13,17H,5-7,11H2,1-4H3,(H,21,23)(H,25,26)/t13-,17?/m0/s1.
What are the key properties of (3S)-1-[2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoyl]piperidine-3-carboxylic acid?
(3S)-1-[2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoyl]piperidine-3-carboxylic acid has a molecular weight of 392.45 g/mol, XLogP of 1.78, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 119173519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).