2,3-dioxo-3-(1,4-thiazepan-4-yl)propanoic acid

C8H11NO4S — CID 130831949

IUPAC2,3-dioxo-3-(1,4-thiazepan-4-yl)propanoic acid
SMILESO=C(O)C(=O)C(=O)N1CCCSCC1
InChIInChI=1S/C8H11NO4S/c10-6(8(12)13)7(11)9-2-1-4-14-5-3-9/h1-5H2,(H,12,13)
InChIKeyRCMGOFSONYBCBH-UHFFFAOYSA-N
MW217.25 g/mol
LogP-0.39
Rot. Bonds2

About 2,3-dioxo-3-(1,4-thiazepan-4-yl)propanoic acid

2,3-dioxo-3-(1,4-thiazepan-4-yl)propanoic acid (PubChem CID 130831949) has the molecular formula C8H11NO4S and a molecular weight of 217.25 g/mol. Its IUPAC name is 2,3-dioxo-3-(1,4-thiazepan-4-yl)propanoic acid.

Molecular Properties

Compound Name2,3-dioxo-3-(1,4-thiazepan-4-yl)propanoic acid
PubChem CID130831949
Molecular FormulaC8H11NO4S
Molecular Weight217.25 g/mol
Exact Mass217.04
IUPAC Name2,3-dioxo-3-(1,4-thiazepan-4-yl)propanoic acid
SMILESO=C(O)C(=O)C(=O)N1CCCSCC1
InChIInChI=1S/C8H11NO4S/c10-6(8(12)13)7(11)9-2-1-4-14-5-3-9/h1-5H2,(H,12,13)
InChIKeyRCMGOFSONYBCBH-UHFFFAOYSA-N
XLogP-0.39
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.25
LogP ≤ 5-0.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

2-amino-1-(1,4-thiazepan-4-yl)ethanone
CID 61419104
1-(1,4-thiazepane-4-carbonyl)pyrrolidine-2-carboxylic acid
CID 61423276
1-(1,4-thiazepane-4-carbonyl)cyclopropane-1-carboxylic acid
CID 62095410
2-methyl-3-oxo-3-(1,4-thiazepan-4-yl)propanoic acid
CID 114898320
cyclopropyl(1,4-thiazepan-4-yl)methanone
CID 60773784
azepan-1-yl(thiomorpholin-4-yl)methanone
CID 116654024
2-hydroxy-2-methyl-1-(1,4-thiazepan-4-yl)propan-1-one
CID 104936886
cis-(1S,2R)-2-(1,4-thiazepane-4-carbonyl)cyclohexane-1-carboxylic acid
CID 114092098
1,3-thiazinane-3-carboxylic acid
CID 154025198
pyrrolidin-1-yl-[(1S,2S)-2-(1,4-thiazepane-4-carbonyl)cyclohexyl]methanone
CID 96526393
1-(1,4-thiazepan-4-yl)butan-1-one
CID 60774029
2-(1,4-thiazepane-4-carbonyl)benzoic acid
CID 61419510

Frequently Asked Questions

What is the IUPAC name of 2,3-dioxo-3-(1,4-thiazepan-4-yl)propanoic acid?
The IUPAC name of 2,3-dioxo-3-(1,4-thiazepan-4-yl)propanoic acid (CID 130831949) is 2,3-dioxo-3-(1,4-thiazepan-4-yl)propanoic acid.
What is the SMILES notation for 2,3-dioxo-3-(1,4-thiazepan-4-yl)propanoic acid?
The canonical SMILES for 2,3-dioxo-3-(1,4-thiazepan-4-yl)propanoic acid is O=C(O)C(=O)C(=O)N1CCCSCC1.
What is the InChIKey of 2,3-dioxo-3-(1,4-thiazepan-4-yl)propanoic acid?
The InChIKey is RCMGOFSONYBCBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO4S/c10-6(8(12)13)7(11)9-2-1-4-14-5-3-9/h1-5H2,(H,12,13).
What are the key properties of 2,3-dioxo-3-(1,4-thiazepan-4-yl)propanoic acid?
2,3-dioxo-3-(1,4-thiazepan-4-yl)propanoic acid has a molecular weight of 217.25 g/mol, XLogP of -0.39, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dioxo-3-(1,4-thiazepan-4-yl)propanoic acid is sourced from PubChem (CID 130831949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).