methyl (2S)-3-methyl-2-[(4-methylpiperazine-1-carbonyl)amino]pentanoate

C13H25N3O3 — CID 12004626

IUPACmethyl (2S)-3-methyl-2-[(4-methylpiperazine-1-carbonyl)amino]pentanoate
SMILESCCC(C)[C@H](NC(=O)N1CCN(C)CC1)C(=O)OC
InChIInChI=1S/C13H25N3O3/c1-5-10(2)11(12(17)19-4)14-13(18)16-8-6-15(3)7-9-16/h10-11H,5-9H2,1-4H3,(H,14,18)/t10?,11-/m0/s1
InChIKeyGAFHIJNMCBKCME-DTIOYNMSSA-N
MW271.36 g/mol
LogP0.53
Rot. Bonds4

About methyl (2S)-3-methyl-2-[(4-methylpiperazine-1-carbonyl)amino]pentanoate

methyl (2S)-3-methyl-2-[(4-methylpiperazine-1-carbonyl)amino]pentanoate (PubChem CID 12004626) has the molecular formula C13H25N3O3 and a molecular weight of 271.36 g/mol. Its IUPAC name is methyl (2S)-3-methyl-2-[(4-methylpiperazine-1-carbonyl)amino]pentanoate.

Molecular Properties

Compound Namemethyl (2S)-3-methyl-2-[(4-methylpiperazine-1-carbonyl)amino]pentanoate
PubChem CID12004626
Molecular FormulaC13H25N3O3
Molecular Weight271.36 g/mol
Exact Mass271.19
IUPAC Namemethyl (2S)-3-methyl-2-[(4-methylpiperazine-1-carbonyl)amino]pentanoate
SMILESCCC(C)[C@H](NC(=O)N1CCN(C)CC1)C(=O)OC
InChIInChI=1S/C13H25N3O3/c1-5-10(2)11(12(17)19-4)14-13(18)16-8-6-15(3)7-9-16/h10-11H,5-9H2,1-4H3,(H,14,18)/t10?,11-/m0/s1
InChIKeyGAFHIJNMCBKCME-DTIOYNMSSA-N
XLogP0.53
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-methyl-2-[(4-methylpiperazine-1-carbonyl)amino]pentanoate?
The IUPAC name of methyl (2S)-3-methyl-2-[(4-methylpiperazine-1-carbonyl)amino]pentanoate (CID 12004626) is methyl (2S)-3-methyl-2-[(4-methylpiperazine-1-carbonyl)amino]pentanoate.
What is the SMILES notation for methyl (2S)-3-methyl-2-[(4-methylpiperazine-1-carbonyl)amino]pentanoate?
The canonical SMILES for methyl (2S)-3-methyl-2-[(4-methylpiperazine-1-carbonyl)amino]pentanoate is CCC(C)[C@H](NC(=O)N1CCN(C)CC1)C(=O)OC.
What is the InChIKey of methyl (2S)-3-methyl-2-[(4-methylpiperazine-1-carbonyl)amino]pentanoate?
The InChIKey is GAFHIJNMCBKCME-DTIOYNMSSA-N. The full InChI is InChI=1S/C13H25N3O3/c1-5-10(2)11(12(17)19-4)14-13(18)16-8-6-15(3)7-9-16/h10-11H,5-9H2,1-4H3,(H,14,18)/t10?,11-/m0/s1.
What are the key properties of methyl (2S)-3-methyl-2-[(4-methylpiperazine-1-carbonyl)amino]pentanoate?
methyl (2S)-3-methyl-2-[(4-methylpiperazine-1-carbonyl)amino]pentanoate has a molecular weight of 271.36 g/mol, XLogP of 0.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-methyl-2-[(4-methylpiperazine-1-carbonyl)amino]pentanoate is sourced from PubChem (CID 12004626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).