methyl (2S)-2-methyl-4-[[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]butanoate

C13H26N2O3 — CID 59100252

IUPACmethyl (2S)-2-methyl-4-[[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]butanoate
SMILESCN[C@@H](CC(C)C)C(=O)NCC[C@H](C)C(=O)OC
InChIInChI=1S/C13H26N2O3/c1-9(2)8-11(14-4)12(16)15-7-6-10(3)13(17)18-5/h9-11,14H,6-8H2,1-5H3,(H,15,16)/t10-,11-/m0/s1
InChIKeyLPFWIWRIKYZUGE-QWRGUYRKSA-N
MW258.36 g/mol
LogP0.94
Rot. Bonds8

About methyl (2S)-2-methyl-4-[[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]butanoate

methyl (2S)-2-methyl-4-[[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]butanoate (PubChem CID 59100252) has the molecular formula C13H26N2O3 and a molecular weight of 258.36 g/mol. Its IUPAC name is methyl (2S)-2-methyl-4-[[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]butanoate.

Molecular Properties

Compound Namemethyl (2S)-2-methyl-4-[[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]butanoate
PubChem CID59100252
Molecular FormulaC13H26N2O3
Molecular Weight258.36 g/mol
Exact Mass258.19
IUPAC Namemethyl (2S)-2-methyl-4-[[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]butanoate
SMILESCN[C@@H](CC(C)C)C(=O)NCC[C@H](C)C(=O)OC
InChIInChI=1S/C13H26N2O3/c1-9(2)8-11(14-4)12(16)15-7-6-10(3)13(17)18-5/h9-11,14H,6-8H2,1-5H3,(H,15,16)/t10-,11-/m0/s1
InChIKeyLPFWIWRIKYZUGE-QWRGUYRKSA-N
XLogP0.94
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-methyl-4-[[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]butanoate?
The IUPAC name of methyl (2S)-2-methyl-4-[[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]butanoate (CID 59100252) is methyl (2S)-2-methyl-4-[[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]butanoate.
What is the SMILES notation for methyl (2S)-2-methyl-4-[[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]butanoate?
The canonical SMILES for methyl (2S)-2-methyl-4-[[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]butanoate is CN[C@@H](CC(C)C)C(=O)NCC[C@H](C)C(=O)OC.
What is the InChIKey of methyl (2S)-2-methyl-4-[[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]butanoate?
The InChIKey is LPFWIWRIKYZUGE-QWRGUYRKSA-N. The full InChI is InChI=1S/C13H26N2O3/c1-9(2)8-11(14-4)12(16)15-7-6-10(3)13(17)18-5/h9-11,14H,6-8H2,1-5H3,(H,15,16)/t10-,11-/m0/s1.
What are the key properties of methyl (2S)-2-methyl-4-[[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]butanoate?
methyl (2S)-2-methyl-4-[[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]butanoate has a molecular weight of 258.36 g/mol, XLogP of 0.94, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-methyl-4-[[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]butanoate is sourced from PubChem (CID 59100252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).