2-[(4-methyl-1,4-diazepane-1-carbonyl)amino]-4-methylsulfonylbutanoic acid

C12H23N3O5S — CID 61193295

IUPAC2-[(4-methyl-1,4-diazepane-1-carbonyl)amino]-4-methylsulfonylbutanoic acid
SMILESCN1CCCN(C(=O)NC(CCS(C)(=O)=O)C(=O)O)CC1
InChIInChI=1S/C12H23N3O5S/c1-14-5-3-6-15(8-7-14)12(18)13-10(11(16)17)4-9-21(2,19)20/h10H,3-9H2,1-2H3,(H,13,18)(H,16,17)
InChIKeyUVLHPYKDXCWNPE-UHFFFAOYSA-N
MW321.40 g/mol
LogP-0.78
Rot. Bonds5

About 2-[(4-methyl-1,4-diazepane-1-carbonyl)amino]-4-methylsulfonylbutanoic acid

2-[(4-methyl-1,4-diazepane-1-carbonyl)amino]-4-methylsulfonylbutanoic acid (PubChem CID 61193295) has the molecular formula C12H23N3O5S and a molecular weight of 321.40 g/mol. Its IUPAC name is 2-[(4-methyl-1,4-diazepane-1-carbonyl)amino]-4-methylsulfonylbutanoic acid.

Molecular Properties

Compound Name2-[(4-methyl-1,4-diazepane-1-carbonyl)amino]-4-methylsulfonylbutanoic acid
PubChem CID61193295
Molecular FormulaC12H23N3O5S
Molecular Weight321.40 g/mol
Exact Mass321.14
IUPAC Name2-[(4-methyl-1,4-diazepane-1-carbonyl)amino]-4-methylsulfonylbutanoic acid
SMILESCN1CCCN(C(=O)NC(CCS(C)(=O)=O)C(=O)O)CC1
InChIInChI=1S/C12H23N3O5S/c1-14-5-3-6-15(8-7-14)12(18)13-10(11(16)17)4-9-21(2,19)20/h10H,3-9H2,1-2H3,(H,13,18)(H,16,17)
InChIKeyUVLHPYKDXCWNPE-UHFFFAOYSA-N
XLogP-0.78
TPSA107.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 5-0.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(4-methyl-1,4-diazepane-1-carbonyl)amino]pentanedioic acid
CID 61193503
4-methylsulfonyl-2-(1,4-thiazepane-4-carbonylamino)butanoic acid
CID 61423723
(2S)-2-[(4-methylpiperazine-1-carbonyl)amino]pentanoic acid
CID 107565857
2-[(3-methylpiperidine-1-carbonyl)amino]-4-methylsulfonylbutanoic acid
CID 61186527
2-[[4-(hydroxymethyl)piperidine-1-carbonyl]amino]-4-methylsulfonylbutanoic acid
CID 61196473
(2S)-5-methoxy-2-[(4-methylpiperazine-1-carbonyl)amino]-5-oxopentanoic acid
CID 107825523
(2S)-2-[(4-acetyl-1,4-diazepane-1-carbonyl)amino]pentanoic acid
CID 107566616
(2S)-2-[(4-methylpiperazine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 2017199
(2S)-2-[(4-acetyl-1,4-diazepane-1-carbonyl)amino]-3-hydroxypropanoic acid
CID 55003085
2-[(2,2-dimethylmorpholine-4-carbonyl)amino]-4-methylsulfonylbutanoic acid
CID 61202204
(2R)-3-methyl-2-[(4-methyl-1,4-diazepane-1-carbonyl)amino]butanoic acid
CID 79010025
2-[(2-ethylpiperidine-1-carbonyl)amino]-4-methylsulfonylbutanoic acid
CID 61196765

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methyl-1,4-diazepane-1-carbonyl)amino]-4-methylsulfonylbutanoic acid?
The IUPAC name of 2-[(4-methyl-1,4-diazepane-1-carbonyl)amino]-4-methylsulfonylbutanoic acid (CID 61193295) is 2-[(4-methyl-1,4-diazepane-1-carbonyl)amino]-4-methylsulfonylbutanoic acid.
What is the SMILES notation for 2-[(4-methyl-1,4-diazepane-1-carbonyl)amino]-4-methylsulfonylbutanoic acid?
The canonical SMILES for 2-[(4-methyl-1,4-diazepane-1-carbonyl)amino]-4-methylsulfonylbutanoic acid is CN1CCCN(C(=O)NC(CCS(C)(=O)=O)C(=O)O)CC1.
What is the InChIKey of 2-[(4-methyl-1,4-diazepane-1-carbonyl)amino]-4-methylsulfonylbutanoic acid?
The InChIKey is UVLHPYKDXCWNPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O5S/c1-14-5-3-6-15(8-7-14)12(18)13-10(11(16)17)4-9-21(2,19)20/h10H,3-9H2,1-2H3,(H,13,18)(H,16,17).
What are the key properties of 2-[(4-methyl-1,4-diazepane-1-carbonyl)amino]-4-methylsulfonylbutanoic acid?
2-[(4-methyl-1,4-diazepane-1-carbonyl)amino]-4-methylsulfonylbutanoic acid has a molecular weight of 321.40 g/mol, XLogP of -0.78, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methyl-1,4-diazepane-1-carbonyl)amino]-4-methylsulfonylbutanoic acid is sourced from PubChem (CID 61193295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).