(2S)-3-methyl-2-[[2-(4-methylpiperidin-1-yl)acetyl]amino]butanoic acid

C13H24N2O3 — CID 92919551

IUPAC(2S)-3-methyl-2-[[2-(4-methylpiperidin-1-yl)acetyl]amino]butanoic acid
SMILESCC1CCN(CC(=O)N[C@H](C(=O)O)C(C)C)CC1
InChIInChI=1S/C13H24N2O3/c1-9(2)12(13(17)18)14-11(16)8-15-6-4-10(3)5-7-15/h9-10,12H,4-8H2,1-3H3,(H,14,16)(H,17,18)/t12-/m0/s1
InChIKeyMEPIMTXZXFONBV-LBPRGKRZSA-N
MW256.35 g/mol
LogP0.94
Rot. Bonds5

About (2S)-3-methyl-2-[[2-(4-methylpiperidin-1-yl)acetyl]amino]butanoic acid

(2S)-3-methyl-2-[[2-(4-methylpiperidin-1-yl)acetyl]amino]butanoic acid (PubChem CID 92919551) has the molecular formula C13H24N2O3 and a molecular weight of 256.35 g/mol. Its IUPAC name is (2S)-3-methyl-2-[[2-(4-methylpiperidin-1-yl)acetyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-[[2-(4-methylpiperidin-1-yl)acetyl]amino]butanoic acid
PubChem CID92919551
Molecular FormulaC13H24N2O3
Molecular Weight256.35 g/mol
Exact Mass256.18
IUPAC Name(2S)-3-methyl-2-[[2-(4-methylpiperidin-1-yl)acetyl]amino]butanoic acid
SMILESCC1CCN(CC(=O)N[C@H](C(=O)O)C(C)C)CC1
InChIInChI=1S/C13H24N2O3/c1-9(2)12(13(17)18)14-11(16)8-15-6-4-10(3)5-7-15/h9-10,12H,4-8H2,1-3H3,(H,14,16)(H,17,18)/t12-/m0/s1
InChIKeyMEPIMTXZXFONBV-LBPRGKRZSA-N
XLogP0.94
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-methylpiperidin-1-yl)-N-(propan-2-ylcarbamoyl)acetamide
CID 8543273
2-(4-tert-butylpiperidin-1-yl)-N-(2-methyl-4-oxopentan-3-yl)acetamide
CID 62091095
N-iodo-2-(4-methylpiperidin-1-yl)acetamide
CID 171081144
(2R)-3-methyl-2-[(4-methylazepane-1-carbonyl)amino]butanoic acid
CID 79009778
2-[4-(methoxymethyl)piperidin-1-yl]-N-(2-methyl-4-oxopentan-3-yl)acetamide
CID 63971556
N-(2-methyl-4-oxopentan-3-yl)-2-(4-propylpiperazin-1-yl)acetamide
CID 43234442
2-(4-methylpiperidin-1-yl)acetic acid
CID 3153128
N-[(1R)-2-hydroxy-1-phenylethyl]-2-(4-methylpiperidin-1-yl)acetamide
CID 100678867
3-methyl-1-(4-methylpiperidin-1-yl)butan-2-one
CID 23588199
(2R)-2-[[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetyl]amino]-3-methylbutanoic acid
CID 119368157
2-(4-hydroxypiperidin-1-yl)-N-propan-2-ylacetamide
CID 20770430
N-(2-methyl-4-oxopentan-3-yl)-2-[4-(methylsulfamoylamino)piperidin-1-yl]acetamide
CID 139004941

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[[2-(4-methylpiperidin-1-yl)acetyl]amino]butanoic acid?
The IUPAC name of (2S)-3-methyl-2-[[2-(4-methylpiperidin-1-yl)acetyl]amino]butanoic acid (CID 92919551) is (2S)-3-methyl-2-[[2-(4-methylpiperidin-1-yl)acetyl]amino]butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-[[2-(4-methylpiperidin-1-yl)acetyl]amino]butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-[[2-(4-methylpiperidin-1-yl)acetyl]amino]butanoic acid is CC1CCN(CC(=O)N[C@H](C(=O)O)C(C)C)CC1.
What is the InChIKey of (2S)-3-methyl-2-[[2-(4-methylpiperidin-1-yl)acetyl]amino]butanoic acid?
The InChIKey is MEPIMTXZXFONBV-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H24N2O3/c1-9(2)12(13(17)18)14-11(16)8-15-6-4-10(3)5-7-15/h9-10,12H,4-8H2,1-3H3,(H,14,16)(H,17,18)/t12-/m0/s1.
What are the key properties of (2S)-3-methyl-2-[[2-(4-methylpiperidin-1-yl)acetyl]amino]butanoic acid?
(2S)-3-methyl-2-[[2-(4-methylpiperidin-1-yl)acetyl]amino]butanoic acid has a molecular weight of 256.35 g/mol, XLogP of 0.94, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[[2-(4-methylpiperidin-1-yl)acetyl]amino]butanoic acid is sourced from PubChem (CID 92919551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).