3-amino-4-oxo-4-(1,4-thiazepan-4-yl)butanoic acid

C9H16N2O3S — CID 64896344

IUPAC3-amino-4-oxo-4-(1,4-thiazepan-4-yl)butanoic acid
SMILESNC(CC(=O)O)C(=O)N1CCCSCC1
InChIInChI=1S/C9H16N2O3S/c10-7(6-8(12)13)9(14)11-2-1-4-15-5-3-11/h7H,1-6,10H2,(H,12,13)
InChIKeyMBEWSATUOHZQFF-UHFFFAOYSA-N
MW232.30 g/mol
LogP-0.25
Rot. Bonds3

About 3-amino-4-oxo-4-(1,4-thiazepan-4-yl)butanoic acid

3-amino-4-oxo-4-(1,4-thiazepan-4-yl)butanoic acid (PubChem CID 64896344) has the molecular formula C9H16N2O3S and a molecular weight of 232.30 g/mol. Its IUPAC name is 3-amino-4-oxo-4-(1,4-thiazepan-4-yl)butanoic acid.

Molecular Properties

Compound Name3-amino-4-oxo-4-(1,4-thiazepan-4-yl)butanoic acid
PubChem CID64896344
Molecular FormulaC9H16N2O3S
Molecular Weight232.30 g/mol
Exact Mass232.09
IUPAC Name3-amino-4-oxo-4-(1,4-thiazepan-4-yl)butanoic acid
SMILESNC(CC(=O)O)C(=O)N1CCCSCC1
InChIInChI=1S/C9H16N2O3S/c10-7(6-8(12)13)9(14)11-2-1-4-15-5-3-11/h7H,1-6,10H2,(H,12,13)
InChIKeyMBEWSATUOHZQFF-UHFFFAOYSA-N
XLogP-0.25
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.30
LogP ≤ 5-0.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-3-methoxy-1-(1,4-thiazepan-4-yl)propan-1-one;hydrochloride
CID 120986257
4-amino-5-oxo-5-thiomorpholin-4-ylpentanoic acid
CID 64895022
(2S)-2-amino-1-thiomorpholin-4-ylbutan-1-one
CID 79025535
3-(1,4-thiazepane-4-carbonylamino)butanoic acid
CID 61423085
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
2-methyl-3-oxo-3-(1,4-thiazepan-4-yl)propanoic acid
CID 114898320
3-amino-4-oxo-4-(4-pyrrolidin-1-ylpiperidin-1-yl)butanoic acid
CID 64895343
1-(2-amino-3-carboxypropanoyl)piperidine-3-carboxylic acid
CID 64897100
5-amino-2-methyl-1-(1,4-thiazepan-4-yl)pentan-1-one
CID 104684861
2-amino-1-(1,4-thiazepan-4-yl)ethanone
CID 61419104
3-amino-4-oxo-4-(4-propylazepan-1-yl)butanoic acid
CID 64895189

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-oxo-4-(1,4-thiazepan-4-yl)butanoic acid?
The IUPAC name of 3-amino-4-oxo-4-(1,4-thiazepan-4-yl)butanoic acid (CID 64896344) is 3-amino-4-oxo-4-(1,4-thiazepan-4-yl)butanoic acid.
What is the SMILES notation for 3-amino-4-oxo-4-(1,4-thiazepan-4-yl)butanoic acid?
The canonical SMILES for 3-amino-4-oxo-4-(1,4-thiazepan-4-yl)butanoic acid is NC(CC(=O)O)C(=O)N1CCCSCC1.
What is the InChIKey of 3-amino-4-oxo-4-(1,4-thiazepan-4-yl)butanoic acid?
The InChIKey is MBEWSATUOHZQFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O3S/c10-7(6-8(12)13)9(14)11-2-1-4-15-5-3-11/h7H,1-6,10H2,(H,12,13).
What are the key properties of 3-amino-4-oxo-4-(1,4-thiazepan-4-yl)butanoic acid?
3-amino-4-oxo-4-(1,4-thiazepan-4-yl)butanoic acid has a molecular weight of 232.30 g/mol, XLogP of -0.25, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-oxo-4-(1,4-thiazepan-4-yl)butanoic acid is sourced from PubChem (CID 64896344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).