2-[(4-methyl-3-oxo-1,4-diazepane-1-carbonyl)amino]-4-methylsulfanylbutanoic acid

C12H21N3O4S — CID 102891217

IUPAC2-[(4-methyl-3-oxo-1,4-diazepane-1-carbonyl)amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)N1CCCN(C)C(=O)C1)C(=O)O
InChIInChI=1S/C12H21N3O4S/c1-14-5-3-6-15(8-10(14)16)12(19)13-9(11(17)18)4-7-20-2/h9H,3-8H2,1-2H3,(H,13,19)(H,17,18)
InChIKeyWFMQGVGMFLTHPK-UHFFFAOYSA-N
MW303.38 g/mol
LogP0.07
Rot. Bonds5

About 2-[(4-methyl-3-oxo-1,4-diazepane-1-carbonyl)amino]-4-methylsulfanylbutanoic acid

2-[(4-methyl-3-oxo-1,4-diazepane-1-carbonyl)amino]-4-methylsulfanylbutanoic acid (PubChem CID 102891217) has the molecular formula C12H21N3O4S and a molecular weight of 303.38 g/mol. Its IUPAC name is 2-[(4-methyl-3-oxo-1,4-diazepane-1-carbonyl)amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[(4-methyl-3-oxo-1,4-diazepane-1-carbonyl)amino]-4-methylsulfanylbutanoic acid
PubChem CID102891217
Molecular FormulaC12H21N3O4S
Molecular Weight303.38 g/mol
Exact Mass303.13
IUPAC Name2-[(4-methyl-3-oxo-1,4-diazepane-1-carbonyl)amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)N1CCCN(C)C(=O)C1)C(=O)O
InChIInChI=1S/C12H21N3O4S/c1-14-5-3-6-15(8-10(14)16)12(19)13-9(11(17)18)4-7-20-2/h9H,3-8H2,1-2H3,(H,13,19)(H,17,18)
InChIKeyWFMQGVGMFLTHPK-UHFFFAOYSA-N
XLogP0.07
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.38
LogP ≤ 50.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[(4-methyl-3-oxo-1,4-diazepane-1-carbonyl)amino]-4-methylsulfanylbutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-[(4-methyl-3-oxo-1,4-diazepane-1-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 102891058
(2R)-5-amino-2-[(4-methyl-3-oxo-1,4-diazepane-1-carbonyl)amino]-5-oxopentanoic acid
CID 107831186
(2S)-4-amino-2-[(4-methyl-3-oxo-1,4-diazepane-1-carbonyl)amino]-4-oxobutanoic acid
CID 102891177
(2S)-2-[(4-methyl-3-oxopiperazine-1-carbonyl)amino]pentanedioic acid
CID 64695756
(2S)-2-[(4-methylpiperazine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 2017199
2-[(4-methyl-3-oxopiperazine-1-carbonyl)amino]butanoic acid
CID 64694323
(2S)-4-methylsulfanyl-2-(1,4-thiazepane-4-carbonylamino)butanoic acid
CID 61423138
(2S,3R)-3-hydroxy-2-[(4-methyl-3-oxo-1,4-diazepane-1-carbonyl)amino]butanoic acid
CID 102891279
(2S)-2-[(3-hydroxypiperidine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 61439468
4-methylsulfanyl-2-[(3,4,5-trimethylpiperazine-1-carbonyl)amino]butanoic acid
CID 114538840
(2R)-2-(8-azaspiro[4.5]decane-8-carbonylamino)-4-methylsulfanylbutanoic acid
CID 104910293
(2R)-2-[(3-hydroxy-4-methylpiperidine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 102961918

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methyl-3-oxo-1,4-diazepane-1-carbonyl)amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[(4-methyl-3-oxo-1,4-diazepane-1-carbonyl)amino]-4-methylsulfanylbutanoic acid (CID 102891217) is 2-[(4-methyl-3-oxo-1,4-diazepane-1-carbonyl)amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[(4-methyl-3-oxo-1,4-diazepane-1-carbonyl)amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[(4-methyl-3-oxo-1,4-diazepane-1-carbonyl)amino]-4-methylsulfanylbutanoic acid is CSCCC(NC(=O)N1CCCN(C)C(=O)C1)C(=O)O.
What is the InChIKey of 2-[(4-methyl-3-oxo-1,4-diazepane-1-carbonyl)amino]-4-methylsulfanylbutanoic acid?
The InChIKey is WFMQGVGMFLTHPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O4S/c1-14-5-3-6-15(8-10(14)16)12(19)13-9(11(17)18)4-7-20-2/h9H,3-8H2,1-2H3,(H,13,19)(H,17,18).
What are the key properties of 2-[(4-methyl-3-oxo-1,4-diazepane-1-carbonyl)amino]-4-methylsulfanylbutanoic acid?
2-[(4-methyl-3-oxo-1,4-diazepane-1-carbonyl)amino]-4-methylsulfanylbutanoic acid has a molecular weight of 303.38 g/mol, XLogP of 0.07, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methyl-3-oxo-1,4-diazepane-1-carbonyl)amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 102891217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).