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

C9H15NO3S — CID 114898320

IUPAC2-methyl-3-oxo-3-(1,4-thiazepan-4-yl)propanoic acid
SMILESCC(C(=O)O)C(=O)N1CCCSCC1
InChIInChI=1S/C9H15NO3S/c1-7(9(12)13)8(11)10-3-2-5-14-6-4-10/h7H,2-6H2,1H3,(H,12,13)
InChIKeyCIWLQQVCBPKNOL-UHFFFAOYSA-N
MW217.29 g/mol
LogP0.67
Rot. Bonds2

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

2-methyl-3-oxo-3-(1,4-thiazepan-4-yl)propanoic acid (PubChem CID 114898320) has the molecular formula C9H15NO3S and a molecular weight of 217.29 g/mol. Its IUPAC name is 2-methyl-3-oxo-3-(1,4-thiazepan-4-yl)propanoic acid.

Molecular Properties

Compound Name2-methyl-3-oxo-3-(1,4-thiazepan-4-yl)propanoic acid
PubChem CID114898320
Molecular FormulaC9H15NO3S
Molecular Weight217.29 g/mol
Exact Mass217.08
IUPAC Name2-methyl-3-oxo-3-(1,4-thiazepan-4-yl)propanoic acid
SMILESCC(C(=O)O)C(=O)N1CCCSCC1
InChIInChI=1S/C9H15NO3S/c1-7(9(12)13)8(11)10-3-2-5-14-6-4-10/h7H,2-6H2,1H3,(H,12,13)
InChIKeyCIWLQQVCBPKNOL-UHFFFAOYSA-N
XLogP0.67
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.29
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-1-morpholin-4-yl-3-thiomorpholin-4-ylpropane-1,3-dione
CID 173367116
2-amino-3-methyl-1-(1,4-thiazepan-4-yl)pentan-1-one
CID 61419316
(2S)-2-amino-3-methyl-1-(1,4-thiazepan-4-yl)pentan-1-one
CID 61419045
5-amino-2-methyl-1-(1,4-thiazepan-4-yl)pentan-1-one
CID 104684861
3-amino-4-oxo-4-(1,4-thiazepan-4-yl)butanoic acid
CID 64896344
2-hydroxy-2-methyl-1-(1,4-thiazepan-4-yl)propan-1-one
CID 104936886
2-methyl-3-(4-methylazepan-1-yl)-3-oxopropanoic acid
CID 114898450
3-(1,4-thiazepane-4-carbonylamino)butanoic acid
CID 61423085
2-amino-1-thiomorpholin-4-ylpropan-1-one;hydrochloride
CID 50988106
(2S)-3-methyl-2-(1,4-thiazepane-4-carbonylamino)pentanoic acid
CID 61423283
2-amino-3-methoxy-1-(1,4-thiazepan-4-yl)propan-1-one;hydrochloride
CID 120986257
2,3-dioxo-3-(1,4-thiazepan-4-yl)propanoic acid
CID 130831949

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-oxo-3-(1,4-thiazepan-4-yl)propanoic acid?
The IUPAC name of 2-methyl-3-oxo-3-(1,4-thiazepan-4-yl)propanoic acid (CID 114898320) is 2-methyl-3-oxo-3-(1,4-thiazepan-4-yl)propanoic acid.
What is the SMILES notation for 2-methyl-3-oxo-3-(1,4-thiazepan-4-yl)propanoic acid?
The canonical SMILES for 2-methyl-3-oxo-3-(1,4-thiazepan-4-yl)propanoic acid is CC(C(=O)O)C(=O)N1CCCSCC1.
What is the InChIKey of 2-methyl-3-oxo-3-(1,4-thiazepan-4-yl)propanoic acid?
The InChIKey is CIWLQQVCBPKNOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO3S/c1-7(9(12)13)8(11)10-3-2-5-14-6-4-10/h7H,2-6H2,1H3,(H,12,13).
What are the key properties of 2-methyl-3-oxo-3-(1,4-thiazepan-4-yl)propanoic acid?
2-methyl-3-oxo-3-(1,4-thiazepan-4-yl)propanoic acid has a molecular weight of 217.29 g/mol, XLogP of 0.67, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-oxo-3-(1,4-thiazepan-4-yl)propanoic acid is sourced from PubChem (CID 114898320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).