(2S)-4-methyl-2-[(4-methylpiperazine-1-carbonyl)amino]pentanoic acid

C12H23N3O3 — CID 939059

IUPAC(2S)-4-methyl-2-[(4-methylpiperazine-1-carbonyl)amino]pentanoic acid
SMILESCC(C)C[C@H](NC(=O)N1CCN(C)CC1)C(=O)O
InChIInChI=1S/C12H23N3O3/c1-9(2)8-10(11(16)17)13-12(18)15-6-4-14(3)5-7-15/h9-10H,4-8H2,1-3H3,(H,13,18)(H,16,17)/t10-/m0/s1
InChIKeyOBBKWMCDLXVGRW-JTQLQIEISA-N
MW257.33 g/mol
LogP0.44
Rot. Bonds4

About (2S)-4-methyl-2-[(4-methylpiperazine-1-carbonyl)amino]pentanoic acid

(2S)-4-methyl-2-[(4-methylpiperazine-1-carbonyl)amino]pentanoic acid (PubChem CID 939059) has the molecular formula C12H23N3O3 and a molecular weight of 257.33 g/mol. Its IUPAC name is (2S)-4-methyl-2-[(4-methylpiperazine-1-carbonyl)amino]pentanoic acid.

Molecular Properties

Compound Name(2S)-4-methyl-2-[(4-methylpiperazine-1-carbonyl)amino]pentanoic acid
PubChem CID939059
Molecular FormulaC12H23N3O3
Molecular Weight257.33 g/mol
Exact Mass257.17
IUPAC Name(2S)-4-methyl-2-[(4-methylpiperazine-1-carbonyl)amino]pentanoic acid
SMILESCC(C)C[C@H](NC(=O)N1CCN(C)CC1)C(=O)O
InChIInChI=1S/C12H23N3O3/c1-9(2)8-10(11(16)17)13-12(18)15-6-4-14(3)5-7-15/h9-10H,4-8H2,1-3H3,(H,13,18)(H,16,17)/t10-/m0/s1
InChIKeyOBBKWMCDLXVGRW-JTQLQIEISA-N
XLogP0.44
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-methyl-2-[(4-methylpiperazine-1-carbonyl)amino]pentanoic acid?
The IUPAC name of (2S)-4-methyl-2-[(4-methylpiperazine-1-carbonyl)amino]pentanoic acid (CID 939059) is (2S)-4-methyl-2-[(4-methylpiperazine-1-carbonyl)amino]pentanoic acid.
What is the SMILES notation for (2S)-4-methyl-2-[(4-methylpiperazine-1-carbonyl)amino]pentanoic acid?
The canonical SMILES for (2S)-4-methyl-2-[(4-methylpiperazine-1-carbonyl)amino]pentanoic acid is CC(C)C[C@H](NC(=O)N1CCN(C)CC1)C(=O)O.
What is the InChIKey of (2S)-4-methyl-2-[(4-methylpiperazine-1-carbonyl)amino]pentanoic acid?
The InChIKey is OBBKWMCDLXVGRW-JTQLQIEISA-N. The full InChI is InChI=1S/C12H23N3O3/c1-9(2)8-10(11(16)17)13-12(18)15-6-4-14(3)5-7-15/h9-10H,4-8H2,1-3H3,(H,13,18)(H,16,17)/t10-/m0/s1.
What are the key properties of (2S)-4-methyl-2-[(4-methylpiperazine-1-carbonyl)amino]pentanoic acid?
(2S)-4-methyl-2-[(4-methylpiperazine-1-carbonyl)amino]pentanoic acid has a molecular weight of 257.33 g/mol, XLogP of 0.44, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methyl-2-[(4-methylpiperazine-1-carbonyl)amino]pentanoic acid is sourced from PubChem (CID 939059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).