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

C12H22N2O3 — CID 61157542

IUPAC1-[(2S,3S)-2-amino-3-methylpentanoyl]piperidine-3-carboxylic acid
SMILESCC[C@H](C)[C@H](N)C(=O)N1CCCC(C(=O)O)C1
InChIInChI=1S/C12H22N2O3/c1-3-8(2)10(13)11(15)14-6-4-5-9(7-14)12(16)17/h8-10H,3-7,13H2,1-2H3,(H,16,17)/t8-,9?,10-/m0/s1
InChIKeyILJKURWKUFSJCW-SMILAEQMSA-N
MW242.32 g/mol
LogP0.68
Rot. Bonds4

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

1-[(2S,3S)-2-amino-3-methylpentanoyl]piperidine-3-carboxylic acid (PubChem CID 61157542) has the molecular formula C12H22N2O3 and a molecular weight of 242.32 g/mol. Its IUPAC name is 1-[(2S,3S)-2-amino-3-methylpentanoyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(2S,3S)-2-amino-3-methylpentanoyl]piperidine-3-carboxylic acid
PubChem CID61157542
Molecular FormulaC12H22N2O3
Molecular Weight242.32 g/mol
Exact Mass242.16
IUPAC Name1-[(2S,3S)-2-amino-3-methylpentanoyl]piperidine-3-carboxylic acid
SMILESCC[C@H](C)[C@H](N)C(=O)N1CCCC(C(=O)O)C1
InChIInChI=1S/C12H22N2O3/c1-3-8(2)10(13)11(15)14-6-4-5-9(7-14)12(16)17/h8-10H,3-7,13H2,1-2H3,(H,16,17)/t8-,9?,10-/m0/s1
InChIKeyILJKURWKUFSJCW-SMILAEQMSA-N
XLogP0.68
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 1-[(2S,3S)-2-amino-3-methylpentanoyl]piperidine-3-carboxylate
CID 61149152
1-(2,3-dimethylpentanoyl)piperidine-3-carboxylic acid
CID 120512637
(3S)-1-(2-methylbutanoyl)piperidine-3-carboxylic acid
CID 81120837
2-amino-1-[3-(methoxymethyl)piperidin-1-yl]-3-methylpentan-1-one
CID 103810688
2-amino-1-(3-methoxypiperidin-1-yl)-3-methylpentan-1-one;hydrochloride
CID 119729761
(3S)-1-[(2R)-2-methylpentanoyl]piperidine-3-carboxylic acid
CID 28734803
1-(2-ethoxybutanoyl)piperidine-3-carboxylic acid
CID 126790398
1-[(2R)-2-hydroxypropanoyl]piperidine-3-carboxylic acid
CID 130649320
2-amino-1-(3,4-dimethylpiperazin-1-yl)-3-methylpentan-1-one
CID 63634723
ethyl 1-[(2R)-2-amino-3-methylbutanoyl]piperidine-3-carboxylate
CID 79011559
1-(2-amino-4-methoxybutanoyl)piperidine-3-carboxylic acid
CID 62475203
2-amino-1-[(3S)-3-hydroxypyrrolidin-1-yl]-3-methylpentan-1-one
CID 103950641

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3S)-2-amino-3-methylpentanoyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[(2S,3S)-2-amino-3-methylpentanoyl]piperidine-3-carboxylic acid (CID 61157542) is 1-[(2S,3S)-2-amino-3-methylpentanoyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[(2S,3S)-2-amino-3-methylpentanoyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[(2S,3S)-2-amino-3-methylpentanoyl]piperidine-3-carboxylic acid is CC[C@H](C)[C@H](N)C(=O)N1CCCC(C(=O)O)C1.
What is the InChIKey of 1-[(2S,3S)-2-amino-3-methylpentanoyl]piperidine-3-carboxylic acid?
The InChIKey is ILJKURWKUFSJCW-SMILAEQMSA-N. The full InChI is InChI=1S/C12H22N2O3/c1-3-8(2)10(13)11(15)14-6-4-5-9(7-14)12(16)17/h8-10H,3-7,13H2,1-2H3,(H,16,17)/t8-,9?,10-/m0/s1.
What are the key properties of 1-[(2S,3S)-2-amino-3-methylpentanoyl]piperidine-3-carboxylic acid?
1-[(2S,3S)-2-amino-3-methylpentanoyl]piperidine-3-carboxylic acid has a molecular weight of 242.32 g/mol, XLogP of 0.68, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3S)-2-amino-3-methylpentanoyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 61157542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).