1-[(2S)-2-amino-4-methylpentanoyl]piperidine-3,4-dicarboxylic acid

C13H22N2O5 — CID 103931165

IUPAC1-[(2S)-2-amino-4-methylpentanoyl]piperidine-3,4-dicarboxylic acid
SMILESCC(C)C[C@H](N)C(=O)N1CCC(C(=O)O)C(C(=O)O)C1
InChIInChI=1S/C13H22N2O5/c1-7(2)5-10(14)11(16)15-4-3-8(12(17)18)9(6-15)13(19)20/h7-10H,3-6,14H2,1-2H3,(H,17,18)(H,19,20)/t8?,9?,10-/m0/s1
InChIKeyPIWLYEJVOJCLQP-RTBKNWGFSA-N
MW286.33 g/mol
LogP-0.01
Rot. Bonds5

About 1-[(2S)-2-amino-4-methylpentanoyl]piperidine-3,4-dicarboxylic acid

1-[(2S)-2-amino-4-methylpentanoyl]piperidine-3,4-dicarboxylic acid (PubChem CID 103931165) has the molecular formula C13H22N2O5 and a molecular weight of 286.33 g/mol. Its IUPAC name is 1-[(2S)-2-amino-4-methylpentanoyl]piperidine-3,4-dicarboxylic acid.

Molecular Properties

Compound Name1-[(2S)-2-amino-4-methylpentanoyl]piperidine-3,4-dicarboxylic acid
PubChem CID103931165
Molecular FormulaC13H22N2O5
Molecular Weight286.33 g/mol
Exact Mass286.15
IUPAC Name1-[(2S)-2-amino-4-methylpentanoyl]piperidine-3,4-dicarboxylic acid
SMILESCC(C)C[C@H](N)C(=O)N1CCC(C(=O)O)C(C(=O)O)C1
InChIInChI=1S/C13H22N2O5/c1-7(2)5-10(14)11(16)15-4-3-8(12(17)18)9(6-15)13(19)20/h7-10H,3-6,14H2,1-2H3,(H,17,18)(H,19,20)/t8?,9?,10-/m0/s1
InChIKeyPIWLYEJVOJCLQP-RTBKNWGFSA-N
XLogP-0.01
TPSA120.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 5-0.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2R)-2-aminopropanoyl]piperidine-3,4-dicarboxylic acid
CID 113353831
1-(2-amino-4-methylpentanoyl)-4-methylpyrrolidine-3-carboxylic acid
CID 63720387
(3S,4S)-1-[(2S)-2-amino-4-methylpentanoyl]-4-methylpyrrolidine-3-carboxylic acid
CID 98540017
(2S)-2-amino-1-(3-ethylpyrrolidin-1-yl)-4-methylpentan-1-one
CID 103812979
2-amino-1-(3-hydroxy-4-methylpiperidin-1-yl)-4-methylpentan-1-one
CID 102957127
(2S)-2-amino-1-[3-(methoxymethyl)pyrrolidin-1-yl]-4-methylpentan-1-one
CID 64596670
(2S)-2-amino-1-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-methylpentan-1-one
CID 118427491
(2S)-2-amino-1-[3-(dimethylamino)pyrrolidin-1-yl]-4-methylpentan-1-one;dihydrochloride
CID 119032049
(2S)-2-amino-1-[3-(hydroxymethyl)piperidin-1-yl]-4-methylpentan-1-one
CID 61155100
2-amino-1-(4-hydroxypiperidin-1-yl)-4-methylpentan-1-one;hydrochloride
CID 47003200
1-(4-aminopentanoyl)piperidine-3,4-dicarboxylic acid
CID 112568092
N-[1-[(2S)-2-amino-4-methylpentanoyl]pyrrolidin-3-yl]acetamide
CID 113402254

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-amino-4-methylpentanoyl]piperidine-3,4-dicarboxylic acid?
The IUPAC name of 1-[(2S)-2-amino-4-methylpentanoyl]piperidine-3,4-dicarboxylic acid (CID 103931165) is 1-[(2S)-2-amino-4-methylpentanoyl]piperidine-3,4-dicarboxylic acid.
What is the SMILES notation for 1-[(2S)-2-amino-4-methylpentanoyl]piperidine-3,4-dicarboxylic acid?
The canonical SMILES for 1-[(2S)-2-amino-4-methylpentanoyl]piperidine-3,4-dicarboxylic acid is CC(C)C[C@H](N)C(=O)N1CCC(C(=O)O)C(C(=O)O)C1.
What is the InChIKey of 1-[(2S)-2-amino-4-methylpentanoyl]piperidine-3,4-dicarboxylic acid?
The InChIKey is PIWLYEJVOJCLQP-RTBKNWGFSA-N. The full InChI is InChI=1S/C13H22N2O5/c1-7(2)5-10(14)11(16)15-4-3-8(12(17)18)9(6-15)13(19)20/h7-10H,3-6,14H2,1-2H3,(H,17,18)(H,19,20)/t8?,9?,10-/m0/s1.
What are the key properties of 1-[(2S)-2-amino-4-methylpentanoyl]piperidine-3,4-dicarboxylic acid?
1-[(2S)-2-amino-4-methylpentanoyl]piperidine-3,4-dicarboxylic acid has a molecular weight of 286.33 g/mol, XLogP of -0.01, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-amino-4-methylpentanoyl]piperidine-3,4-dicarboxylic acid is sourced from PubChem (CID 103931165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).