2-[[(7,7-dimethyl-1,4-thiazepane-4-carbonyl)amino]methyl]butanoic acid

C13H24N2O3S — CID 107457531

IUPAC2-[[(7,7-dimethyl-1,4-thiazepane-4-carbonyl)amino]methyl]butanoic acid
SMILESCCC(CNC(=O)N1CCSC(C)(C)CC1)C(=O)O
InChIInChI=1S/C13H24N2O3S/c1-4-10(11(16)17)9-14-12(18)15-6-5-13(2,3)19-8-7-15/h10H,4-9H2,1-3H3,(H,14,18)(H,16,17)
InChIKeyKYEOKXROLQLVPX-UHFFFAOYSA-N
MW288.41 g/mol
LogP2.02
Rot. Bonds4

About 2-[[(7,7-dimethyl-1,4-thiazepane-4-carbonyl)amino]methyl]butanoic acid

2-[[(7,7-dimethyl-1,4-thiazepane-4-carbonyl)amino]methyl]butanoic acid (PubChem CID 107457531) has the molecular formula C13H24N2O3S and a molecular weight of 288.41 g/mol. Its IUPAC name is 2-[[(7,7-dimethyl-1,4-thiazepane-4-carbonyl)amino]methyl]butanoic acid.

Molecular Properties

Compound Name2-[[(7,7-dimethyl-1,4-thiazepane-4-carbonyl)amino]methyl]butanoic acid
PubChem CID107457531
Molecular FormulaC13H24N2O3S
Molecular Weight288.41 g/mol
Exact Mass288.15
IUPAC Name2-[[(7,7-dimethyl-1,4-thiazepane-4-carbonyl)amino]methyl]butanoic acid
SMILESCCC(CNC(=O)N1CCSC(C)(C)CC1)C(=O)O
InChIInChI=1S/C13H24N2O3S/c1-4-10(11(16)17)9-14-12(18)15-6-5-13(2,3)19-8-7-15/h10H,4-9H2,1-3H3,(H,14,18)(H,16,17)
InChIKeyKYEOKXROLQLVPX-UHFFFAOYSA-N
XLogP2.02
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.41
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[[(7,7-dimethyl-1,4-thiazepane-4-carbonyl)amino]methyl]butanoic acid with MolForge

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Related Compounds

2-[[(2,2-dimethylthiomorpholine-4-carbonyl)amino]methyl]-4,4-dimethylpentanoic acid
CID 107474715
(2S)-2-[(7,7-dimethyl-1,4-thiazepane-4-carbonyl)amino]butanedioic acid
CID 107457572
(2S)-4-amino-2-[(7,7-dimethyl-1,4-thiazepane-4-carbonyl)amino]-4-oxobutanoic acid
CID 107457402
2-[[(2,6-dimethylthiomorpholine-4-carbonyl)amino]methyl]butanoic acid
CID 65226631
3-[(7,7-dimethyl-1,4-thiazepane-4-carbonyl)amino]-4,4-dimethylpentanoic acid
CID 107457525
2-[[(4-cyclopentylpiperazine-1-carbonyl)amino]methyl]butanoic acid
CID 65221564
2-[[(4-methoxycarbonylpiperidine-1-carbonyl)amino]methyl]butanoic acid
CID 65217912
2-[(azepane-1-carbonylamino)methyl]pentanoic acid
CID 65217882
(2S)-2-amino-1-(7,7-dimethyl-1,4-thiazepan-4-yl)pentan-1-one
CID 107571032
3-[(2,2-dimethylthiomorpholine-4-carbonyl)amino]-2-methoxypropanoic acid
CID 114144770
2-[[(5-oxo-1,4-diazepane-1-carbonyl)amino]methyl]butanoic acid
CID 65226302
(2S)-4-[(2,2-dimethylthiomorpholine-4-carbonyl)amino]-2-hydroxybutanoic acid
CID 114007751

Frequently Asked Questions

What is the IUPAC name of 2-[[(7,7-dimethyl-1,4-thiazepane-4-carbonyl)amino]methyl]butanoic acid?
The IUPAC name of 2-[[(7,7-dimethyl-1,4-thiazepane-4-carbonyl)amino]methyl]butanoic acid (CID 107457531) is 2-[[(7,7-dimethyl-1,4-thiazepane-4-carbonyl)amino]methyl]butanoic acid.
What is the SMILES notation for 2-[[(7,7-dimethyl-1,4-thiazepane-4-carbonyl)amino]methyl]butanoic acid?
The canonical SMILES for 2-[[(7,7-dimethyl-1,4-thiazepane-4-carbonyl)amino]methyl]butanoic acid is CCC(CNC(=O)N1CCSC(C)(C)CC1)C(=O)O.
What is the InChIKey of 2-[[(7,7-dimethyl-1,4-thiazepane-4-carbonyl)amino]methyl]butanoic acid?
The InChIKey is KYEOKXROLQLVPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O3S/c1-4-10(11(16)17)9-14-12(18)15-6-5-13(2,3)19-8-7-15/h10H,4-9H2,1-3H3,(H,14,18)(H,16,17).
What are the key properties of 2-[[(7,7-dimethyl-1,4-thiazepane-4-carbonyl)amino]methyl]butanoic acid?
2-[[(7,7-dimethyl-1,4-thiazepane-4-carbonyl)amino]methyl]butanoic acid has a molecular weight of 288.41 g/mol, XLogP of 2.02, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(7,7-dimethyl-1,4-thiazepane-4-carbonyl)amino]methyl]butanoic acid is sourced from PubChem (CID 107457531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).