3-methyl-4-[(2-methyl-3-oxopiperazine-1-carbonyl)amino]butanoic acid

C11H19N3O4 — CID 81069306

IUPAC3-methyl-4-[(2-methyl-3-oxopiperazine-1-carbonyl)amino]butanoic acid
SMILESCC(CNC(=O)N1CCNC(=O)C1C)CC(=O)O
InChIInChI=1S/C11H19N3O4/c1-7(5-9(15)16)6-13-11(18)14-4-3-12-10(17)8(14)2/h7-8H,3-6H2,1-2H3,(H,12,17)(H,13,18)(H,15,16)
InChIKeyYCTTYJKSVYZWLP-UHFFFAOYSA-N
MW257.29 g/mol
LogP-0.37
Rot. Bonds4

About 3-methyl-4-[(2-methyl-3-oxopiperazine-1-carbonyl)amino]butanoic acid

3-methyl-4-[(2-methyl-3-oxopiperazine-1-carbonyl)amino]butanoic acid (PubChem CID 81069306) has the molecular formula C11H19N3O4 and a molecular weight of 257.29 g/mol. Its IUPAC name is 3-methyl-4-[(2-methyl-3-oxopiperazine-1-carbonyl)amino]butanoic acid.

Molecular Properties

Compound Name3-methyl-4-[(2-methyl-3-oxopiperazine-1-carbonyl)amino]butanoic acid
PubChem CID81069306
Molecular FormulaC11H19N3O4
Molecular Weight257.29 g/mol
Exact Mass257.14
IUPAC Name3-methyl-4-[(2-methyl-3-oxopiperazine-1-carbonyl)amino]butanoic acid
SMILESCC(CNC(=O)N1CCNC(=O)C1C)CC(=O)O
InChIInChI=1S/C11H19N3O4/c1-7(5-9(15)16)6-13-11(18)14-4-3-12-10(17)8(14)2/h7-8H,3-6H2,1-2H3,(H,12,17)(H,13,18)(H,15,16)
InChIKeyYCTTYJKSVYZWLP-UHFFFAOYSA-N
XLogP-0.37
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 5-0.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-hydroxy-3-[(2-methyl-3-oxopiperazine-1-carbonyl)amino]propanoic acid
CID 107839956
(2S)-3-methyl-2-[(2-methyl-3-oxopiperazine-1-carbonyl)amino]butanoic acid
CID 63607472
2-methyl-3-oxo-N-(2,2,2-trifluoroethyl)piperazine-1-carboxamide
CID 115613470
4-acetyl-3-methylpiperazin-2-one
CID 13190467
2-methyl-N-(2-methylpropyl)-3-oxopiperazine-1-carbothioamide
CID 116508580
(2R)-5-amino-2-[(2-methyl-3-oxopiperazine-1-carbonyl)amino]-5-oxopentanoic acid
CID 107830881
3-methyl-4-(2-sulfanylpropanoyl)piperazin-2-one
CID 107029810
4-(2-cyclopropylpropanoyl)-3-methylpiperazin-2-one
CID 79506767
4-[(2,5-dimethylpiperidine-1-carbonyl)amino]-3-methylbutanoic acid
CID 81070060
4-[(2-methyl-3-oxopiperazine-1-carbonyl)amino]-5-phenylpentanoic acid
CID 122027113
4-[(2S)-2-aminopropanoyl]-3-methylpiperazin-2-one
CID 63606378
2-[2-(2-methyl-3-oxopiperazin-1-yl)-2-oxoethyl]sulfanylacetic acid
CID 104569931

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[(2-methyl-3-oxopiperazine-1-carbonyl)amino]butanoic acid?
The IUPAC name of 3-methyl-4-[(2-methyl-3-oxopiperazine-1-carbonyl)amino]butanoic acid (CID 81069306) is 3-methyl-4-[(2-methyl-3-oxopiperazine-1-carbonyl)amino]butanoic acid.
What is the SMILES notation for 3-methyl-4-[(2-methyl-3-oxopiperazine-1-carbonyl)amino]butanoic acid?
The canonical SMILES for 3-methyl-4-[(2-methyl-3-oxopiperazine-1-carbonyl)amino]butanoic acid is CC(CNC(=O)N1CCNC(=O)C1C)CC(=O)O.
What is the InChIKey of 3-methyl-4-[(2-methyl-3-oxopiperazine-1-carbonyl)amino]butanoic acid?
The InChIKey is YCTTYJKSVYZWLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O4/c1-7(5-9(15)16)6-13-11(18)14-4-3-12-10(17)8(14)2/h7-8H,3-6H2,1-2H3,(H,12,17)(H,13,18)(H,15,16).
What are the key properties of 3-methyl-4-[(2-methyl-3-oxopiperazine-1-carbonyl)amino]butanoic acid?
3-methyl-4-[(2-methyl-3-oxopiperazine-1-carbonyl)amino]butanoic acid has a molecular weight of 257.29 g/mol, XLogP of -0.37, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[(2-methyl-3-oxopiperazine-1-carbonyl)amino]butanoic acid is sourced from PubChem (CID 81069306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).