methyl (2S)-4-methyl-2-[4-(methylamino)butanoylamino]pentanoate

C12H24N2O3 — CID 113358137

IUPACmethyl (2S)-4-methyl-2-[4-(methylamino)butanoylamino]pentanoate
SMILESCNCCCC(=O)N[C@@H](CC(C)C)C(=O)OC
InChIInChI=1S/C12H24N2O3/c1-9(2)8-10(12(16)17-4)14-11(15)6-5-7-13-3/h9-10,13H,5-8H2,1-4H3,(H,14,15)/t10-/m0/s1
InChIKeyZCXBELANYBARLP-JTQLQIEISA-N
MW244.33 g/mol
LogP0.69
Rot. Bonds8

About methyl (2S)-4-methyl-2-[4-(methylamino)butanoylamino]pentanoate

methyl (2S)-4-methyl-2-[4-(methylamino)butanoylamino]pentanoate (PubChem CID 113358137) has the molecular formula C12H24N2O3 and a molecular weight of 244.33 g/mol. Its IUPAC name is methyl (2S)-4-methyl-2-[4-(methylamino)butanoylamino]pentanoate.

Molecular Properties

Compound Namemethyl (2S)-4-methyl-2-[4-(methylamino)butanoylamino]pentanoate
PubChem CID113358137
Molecular FormulaC12H24N2O3
Molecular Weight244.33 g/mol
Exact Mass244.18
IUPAC Namemethyl (2S)-4-methyl-2-[4-(methylamino)butanoylamino]pentanoate
SMILESCNCCCC(=O)N[C@@H](CC(C)C)C(=O)OC
InChIInChI=1S/C12H24N2O3/c1-9(2)8-10(12(16)17-4)14-11(15)6-5-7-13-3/h9-10,13H,5-8H2,1-4H3,(H,14,15)/t10-/m0/s1
InChIKeyZCXBELANYBARLP-JTQLQIEISA-N
XLogP0.69
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-4-methyl-2-[4-(methylamino)butanoylamino]pentanoate?
The IUPAC name of methyl (2S)-4-methyl-2-[4-(methylamino)butanoylamino]pentanoate (CID 113358137) is methyl (2S)-4-methyl-2-[4-(methylamino)butanoylamino]pentanoate.
What is the SMILES notation for methyl (2S)-4-methyl-2-[4-(methylamino)butanoylamino]pentanoate?
The canonical SMILES for methyl (2S)-4-methyl-2-[4-(methylamino)butanoylamino]pentanoate is CNCCCC(=O)N[C@@H](CC(C)C)C(=O)OC.
What is the InChIKey of methyl (2S)-4-methyl-2-[4-(methylamino)butanoylamino]pentanoate?
The InChIKey is ZCXBELANYBARLP-JTQLQIEISA-N. The full InChI is InChI=1S/C12H24N2O3/c1-9(2)8-10(12(16)17-4)14-11(15)6-5-7-13-3/h9-10,13H,5-8H2,1-4H3,(H,14,15)/t10-/m0/s1.
What are the key properties of methyl (2S)-4-methyl-2-[4-(methylamino)butanoylamino]pentanoate?
methyl (2S)-4-methyl-2-[4-(methylamino)butanoylamino]pentanoate has a molecular weight of 244.33 g/mol, XLogP of 0.69, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-4-methyl-2-[4-(methylamino)butanoylamino]pentanoate is sourced from PubChem (CID 113358137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).