1-[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]-3-methylpiperidine-3-carboxylic acid

C14H25N3O4 — CID 82964102

IUPAC1-[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]-3-methylpiperidine-3-carboxylic acid
SMILESCC(C)[C@H](N)C(=O)NCC(=O)N1CCCC(C)(C(=O)O)C1
InChIInChI=1S/C14H25N3O4/c1-9(2)11(15)12(19)16-7-10(18)17-6-4-5-14(3,8-17)13(20)21/h9,11H,4-8,15H2,1-3H3,(H,16,19)(H,20,21)/t11-,14?/m0/s1
InChIKeyGCYMGTCMZFPFPU-ZSOXZCCMSA-N
MW299.37 g/mol
LogP-0.20
Rot. Bonds5

About 1-[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]-3-methylpiperidine-3-carboxylic acid

1-[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]-3-methylpiperidine-3-carboxylic acid (PubChem CID 82964102) has the molecular formula C14H25N3O4 and a molecular weight of 299.37 g/mol. Its IUPAC name is 1-[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]-3-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]-3-methylpiperidine-3-carboxylic acid
PubChem CID82964102
Molecular FormulaC14H25N3O4
Molecular Weight299.37 g/mol
Exact Mass299.18
IUPAC Name1-[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]-3-methylpiperidine-3-carboxylic acid
SMILESCC(C)[C@H](N)C(=O)NCC(=O)N1CCCC(C)(C(=O)O)C1
InChIInChI=1S/C14H25N3O4/c1-9(2)11(15)12(19)16-7-10(18)17-6-4-5-14(3,8-17)13(20)21/h9,11H,4-8,15H2,1-3H3,(H,16,19)(H,20,21)/t11-,14?/m0/s1
InChIKeyGCYMGTCMZFPFPU-ZSOXZCCMSA-N
XLogP-0.20
TPSA112.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 5-0.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-amino-N-[2-(4,4-dimethylazepan-1-yl)-2-oxoethyl]-3-methylbutanamide
CID 82962022
(2S)-2-amino-N-[2-(azepan-1-yl)-2-oxoethyl]-3-methylbutanamide
CID 82959424
(2S)-2-amino-3-methyl-N-[2-oxo-2-(2,2,6,6-tetramethylmorpholin-4-yl)ethyl]butanamide
CID 102743749
3-methyl-1-(2-methylpropylcarbamoyl)piperidine-3-carboxylic acid
CID 63137697
1-[(2-ethoxy-2-oxoethyl)carbamoyl]-3-methylpiperidine-3-carboxylic acid
CID 55166847
1-[2-(1-aminocyclohexyl)acetyl]-3-methylpiperidine-3-carboxylic acid
CID 64677649
(2S)-2-amino-N-[2-(3-hydroxypiperidin-1-yl)-2-oxoethyl]-3-methylbutanamide
CID 82962160
1-[2-(furan-2-carbonylamino)acetyl]-3-methylpiperidine-3-carboxylic acid
CID 63134020
1-[2-(carbamoylamino)-3-methylbutanoyl]-3-methylpiperidine-3-carboxylic acid
CID 63134105
3-methyl-1-(2-methylbutylcarbamoyl)piperidine-3-carboxylic acid
CID 55165506
(2S)-2-amino-N-[2-(3,5-dioxopiperazin-1-yl)-2-oxoethyl]-3-methylbutanamide
CID 82962109
(2S)-2-amino-N-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-3-methylbutanamide
CID 82961583

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]-3-methylpiperidine-3-carboxylic acid?
The IUPAC name of 1-[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]-3-methylpiperidine-3-carboxylic acid (CID 82964102) is 1-[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]-3-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]-3-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]-3-methylpiperidine-3-carboxylic acid is CC(C)[C@H](N)C(=O)NCC(=O)N1CCCC(C)(C(=O)O)C1.
What is the InChIKey of 1-[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]-3-methylpiperidine-3-carboxylic acid?
The InChIKey is GCYMGTCMZFPFPU-ZSOXZCCMSA-N. The full InChI is InChI=1S/C14H25N3O4/c1-9(2)11(15)12(19)16-7-10(18)17-6-4-5-14(3,8-17)13(20)21/h9,11H,4-8,15H2,1-3H3,(H,16,19)(H,20,21)/t11-,14?/m0/s1.
What are the key properties of 1-[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]-3-methylpiperidine-3-carboxylic acid?
1-[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]-3-methylpiperidine-3-carboxylic acid has a molecular weight of 299.37 g/mol, XLogP of -0.20, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]-3-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 82964102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).