3-[(7-methyl-1,4-thiazepane-4-carbonyl)amino]propanoic acid

C10H18N2O3S — CID 122018365

IUPAC3-[(7-methyl-1,4-thiazepane-4-carbonyl)amino]propanoic acid
SMILESCC1CCN(C(=O)NCCC(=O)O)CCS1
InChIInChI=1S/C10H18N2O3S/c1-8-3-5-12(6-7-16-8)10(15)11-4-2-9(13)14/h8H,2-7H2,1H3,(H,11,15)(H,13,14)
InChIKeyOYBKDWUNJIWJEK-UHFFFAOYSA-N
MW246.33 g/mol
LogP1.00
Rot. Bonds3

About 3-[(7-methyl-1,4-thiazepane-4-carbonyl)amino]propanoic acid

3-[(7-methyl-1,4-thiazepane-4-carbonyl)amino]propanoic acid (PubChem CID 122018365) has the molecular formula C10H18N2O3S and a molecular weight of 246.33 g/mol. Its IUPAC name is 3-[(7-methyl-1,4-thiazepane-4-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[(7-methyl-1,4-thiazepane-4-carbonyl)amino]propanoic acid
PubChem CID122018365
Molecular FormulaC10H18N2O3S
Molecular Weight246.33 g/mol
Exact Mass246.10
IUPAC Name3-[(7-methyl-1,4-thiazepane-4-carbonyl)amino]propanoic acid
SMILESCC1CCN(C(=O)NCCC(=O)O)CCS1
InChIInChI=1S/C10H18N2O3S/c1-8-3-5-12(6-7-16-8)10(15)11-4-2-9(13)14/h8H,2-7H2,1H3,(H,11,15)(H,13,14)
InChIKeyOYBKDWUNJIWJEK-UHFFFAOYSA-N
XLogP1.00
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.33
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(7-methyl-1,4-thiazepane-4-carbonyl)amino]-5-phenylpentanoic acid
CID 122027990
3-[[4-(2,2,2-trifluoroethyl)piperidine-1-carbonyl]amino]propanoic acid
CID 122018174
N-butyl-2-methylthiomorpholine-4-carboxamide
CID 115612052
3-[(4-ethylpiperazine-1-carbonyl)amino]propanoic acid
CID 61190436
3-[(4-tert-butyl-3-hydroxypiperidine-1-carbonyl)amino]propanoic acid
CID 122017885
3-[(1,1-dioxo-1,4-thiazinane-4-carbonyl)amino]propanoic acid
CID 61203101
3-[(4-methyl-1,4-diazepane-1-carbonyl)amino]propanoic acid
CID 61193497
3-[[4-(5-methyl-1,3-thiazol-2-yl)piperidine-1-carbonyl]amino]propanoic acid
CID 122018345
3-[1-[[3-(methylamino)-3-oxopropyl]carbamoyl]piperidin-4-yl]propanoic acid
CID 62211698
7-(thiomorpholine-4-carbonylamino)heptanoic acid
CID 61200253
3-[[3-(2-hydroxyethyl)pyrrolidine-1-carbonyl]amino]propanoic acid
CID 114799133
3-[(3,3,5,5-tetramethylpiperidine-1-carbonyl)amino]propanoic acid
CID 122017870

Frequently Asked Questions

What is the IUPAC name of 3-[(7-methyl-1,4-thiazepane-4-carbonyl)amino]propanoic acid?
The IUPAC name of 3-[(7-methyl-1,4-thiazepane-4-carbonyl)amino]propanoic acid (CID 122018365) is 3-[(7-methyl-1,4-thiazepane-4-carbonyl)amino]propanoic acid.
What is the SMILES notation for 3-[(7-methyl-1,4-thiazepane-4-carbonyl)amino]propanoic acid?
The canonical SMILES for 3-[(7-methyl-1,4-thiazepane-4-carbonyl)amino]propanoic acid is CC1CCN(C(=O)NCCC(=O)O)CCS1.
What is the InChIKey of 3-[(7-methyl-1,4-thiazepane-4-carbonyl)amino]propanoic acid?
The InChIKey is OYBKDWUNJIWJEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O3S/c1-8-3-5-12(6-7-16-8)10(15)11-4-2-9(13)14/h8H,2-7H2,1H3,(H,11,15)(H,13,14).
What are the key properties of 3-[(7-methyl-1,4-thiazepane-4-carbonyl)amino]propanoic acid?
3-[(7-methyl-1,4-thiazepane-4-carbonyl)amino]propanoic acid has a molecular weight of 246.33 g/mol, XLogP of 1.00, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(7-methyl-1,4-thiazepane-4-carbonyl)amino]propanoic acid is sourced from PubChem (CID 122018365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).