(2S,3R)-4-[4-(2-methoxyethyl)piperazin-1-yl]-3-methyl-2-(methylamino)butanoic acid

C13H27N3O3 — CID 137348121

IUPAC(2S,3R)-4-[4-(2-methoxyethyl)piperazin-1-yl]-3-methyl-2-(methylamino)butanoic acid
SMILESCN[C@H](C(=O)O)[C@H](C)CN1CCN(CCOC)CC1
InChIInChI=1S/C13H27N3O3/c1-11(12(14-2)13(17)18)10-16-6-4-15(5-7-16)8-9-19-3/h11-12,14H,4-10H2,1-3H3,(H,17,18)/t11-,12+/m1/s1
InChIKeyKSHUFKQZYPCTRB-NEPJUHHUSA-N
MW273.38 g/mol
LogP-0.44
Rot. Bonds8

About (2S,3R)-4-[4-(2-methoxyethyl)piperazin-1-yl]-3-methyl-2-(methylamino)butanoic acid

(2S,3R)-4-[4-(2-methoxyethyl)piperazin-1-yl]-3-methyl-2-(methylamino)butanoic acid (PubChem CID 137348121) has the molecular formula C13H27N3O3 and a molecular weight of 273.38 g/mol. Its IUPAC name is (2S,3R)-4-[4-(2-methoxyethyl)piperazin-1-yl]-3-methyl-2-(methylamino)butanoic acid.

Molecular Properties

Compound Name(2S,3R)-4-[4-(2-methoxyethyl)piperazin-1-yl]-3-methyl-2-(methylamino)butanoic acid
PubChem CID137348121
Molecular FormulaC13H27N3O3
Molecular Weight273.38 g/mol
Exact Mass273.21
IUPAC Name(2S,3R)-4-[4-(2-methoxyethyl)piperazin-1-yl]-3-methyl-2-(methylamino)butanoic acid
SMILESCN[C@H](C(=O)O)[C@H](C)CN1CCN(CCOC)CC1
InChIInChI=1S/C13H27N3O3/c1-11(12(14-2)13(17)18)10-16-6-4-15(5-7-16)8-9-19-3/h11-12,14H,4-10H2,1-3H3,(H,17,18)/t11-,12+/m1/s1
InChIKeyKSHUFKQZYPCTRB-NEPJUHHUSA-N
XLogP-0.44
TPSA65.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 5-0.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-4-[4-(2-methoxyethyl)piperazin-1-yl]-3-methyl-2-(methylamino)butanoic acid?
The IUPAC name of (2S,3R)-4-[4-(2-methoxyethyl)piperazin-1-yl]-3-methyl-2-(methylamino)butanoic acid (CID 137348121) is (2S,3R)-4-[4-(2-methoxyethyl)piperazin-1-yl]-3-methyl-2-(methylamino)butanoic acid.
What is the SMILES notation for (2S,3R)-4-[4-(2-methoxyethyl)piperazin-1-yl]-3-methyl-2-(methylamino)butanoic acid?
The canonical SMILES for (2S,3R)-4-[4-(2-methoxyethyl)piperazin-1-yl]-3-methyl-2-(methylamino)butanoic acid is CN[C@H](C(=O)O)[C@H](C)CN1CCN(CCOC)CC1.
What is the InChIKey of (2S,3R)-4-[4-(2-methoxyethyl)piperazin-1-yl]-3-methyl-2-(methylamino)butanoic acid?
The InChIKey is KSHUFKQZYPCTRB-NEPJUHHUSA-N. The full InChI is InChI=1S/C13H27N3O3/c1-11(12(14-2)13(17)18)10-16-6-4-15(5-7-16)8-9-19-3/h11-12,14H,4-10H2,1-3H3,(H,17,18)/t11-,12+/m1/s1.
What are the key properties of (2S,3R)-4-[4-(2-methoxyethyl)piperazin-1-yl]-3-methyl-2-(methylamino)butanoic acid?
(2S,3R)-4-[4-(2-methoxyethyl)piperazin-1-yl]-3-methyl-2-(methylamino)butanoic acid has a molecular weight of 273.38 g/mol, XLogP of -0.44, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-4-[4-(2-methoxyethyl)piperazin-1-yl]-3-methyl-2-(methylamino)butanoic acid is sourced from PubChem (CID 137348121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).