(2S)-3-methyl-2-[(4-methylpiperidine-1-carbonyl)amino]butanoic acid

C12H22N2O3 — CID 940532

IUPAC(2S)-3-methyl-2-[(4-methylpiperidine-1-carbonyl)amino]butanoic acid
SMILESCC1CCN(C(=O)N[C@H](C(=O)O)C(C)C)CC1
InChIInChI=1S/C12H22N2O3/c1-8(2)10(11(15)16)13-12(17)14-6-4-9(3)5-7-14/h8-10H,4-7H2,1-3H3,(H,13,17)(H,15,16)/t10-/m0/s1
InChIKeyGVXQEACBORUXKK-JTQLQIEISA-N
MW242.32 g/mol
LogP1.54
Rot. Bonds3

About (2S)-3-methyl-2-[(4-methylpiperidine-1-carbonyl)amino]butanoic acid

(2S)-3-methyl-2-[(4-methylpiperidine-1-carbonyl)amino]butanoic acid (PubChem CID 940532) has the molecular formula C12H22N2O3 and a molecular weight of 242.32 g/mol. Its IUPAC name is (2S)-3-methyl-2-[(4-methylpiperidine-1-carbonyl)amino]butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-[(4-methylpiperidine-1-carbonyl)amino]butanoic acid
PubChem CID940532
Molecular FormulaC12H22N2O3
Molecular Weight242.32 g/mol
Exact Mass242.16
IUPAC Name(2S)-3-methyl-2-[(4-methylpiperidine-1-carbonyl)amino]butanoic acid
SMILESCC1CCN(C(=O)N[C@H](C(=O)O)C(C)C)CC1
InChIInChI=1S/C12H22N2O3/c1-8(2)10(11(15)16)13-12(17)14-6-4-9(3)5-7-14/h8-10H,4-7H2,1-3H3,(H,13,17)(H,15,16)/t10-/m0/s1
InChIKeyGVXQEACBORUXKK-JTQLQIEISA-N
XLogP1.54
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[(4-methylpiperidine-1-carbonyl)amino]butanoic acid?
The IUPAC name of (2S)-3-methyl-2-[(4-methylpiperidine-1-carbonyl)amino]butanoic acid (CID 940532) is (2S)-3-methyl-2-[(4-methylpiperidine-1-carbonyl)amino]butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-[(4-methylpiperidine-1-carbonyl)amino]butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-[(4-methylpiperidine-1-carbonyl)amino]butanoic acid is CC1CCN(C(=O)N[C@H](C(=O)O)C(C)C)CC1.
What is the InChIKey of (2S)-3-methyl-2-[(4-methylpiperidine-1-carbonyl)amino]butanoic acid?
The InChIKey is GVXQEACBORUXKK-JTQLQIEISA-N. The full InChI is InChI=1S/C12H22N2O3/c1-8(2)10(11(15)16)13-12(17)14-6-4-9(3)5-7-14/h8-10H,4-7H2,1-3H3,(H,13,17)(H,15,16)/t10-/m0/s1.
What are the key properties of (2S)-3-methyl-2-[(4-methylpiperidine-1-carbonyl)amino]butanoic acid?
(2S)-3-methyl-2-[(4-methylpiperidine-1-carbonyl)amino]butanoic acid has a molecular weight of 242.32 g/mol, XLogP of 1.54, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[(4-methylpiperidine-1-carbonyl)amino]butanoic acid is sourced from PubChem (CID 940532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).