(2S)-2-amino-1-(1-oxo-1,4-thiazepan-4-yl)butan-1-one

C9H18N2O2S — CID 130750177

IUPAC(2S)-2-amino-1-(1-oxo-1,4-thiazepan-4-yl)butan-1-one
SMILESCC[C@H](N)C(=O)N1CCCS(=O)CC1
InChIInChI=1S/C9H18N2O2S/c1-2-8(10)9(12)11-4-3-6-14(13)7-5-11/h8H,2-7,10H2,1H3/t8-,14?/m0/s1
InChIKeyNTIZCBBXBOLZLO-BVVIDWAXSA-N
MW218.32 g/mol
LogP-0.30
Rot. Bonds2

About (2S)-2-amino-1-(1-oxo-1,4-thiazepan-4-yl)butan-1-one

(2S)-2-amino-1-(1-oxo-1,4-thiazepan-4-yl)butan-1-one (PubChem CID 130750177) has the molecular formula C9H18N2O2S and a molecular weight of 218.32 g/mol. Its IUPAC name is (2S)-2-amino-1-(1-oxo-1,4-thiazepan-4-yl)butan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-1-(1-oxo-1,4-thiazepan-4-yl)butan-1-one
PubChem CID130750177
Molecular FormulaC9H18N2O2S
Molecular Weight218.32 g/mol
Exact Mass218.11
IUPAC Name(2S)-2-amino-1-(1-oxo-1,4-thiazepan-4-yl)butan-1-one
SMILESCC[C@H](N)C(=O)N1CCCS(=O)CC1
InChIInChI=1S/C9H18N2O2S/c1-2-8(10)9(12)11-4-3-6-14(13)7-5-11/h8H,2-7,10H2,1H3/t8-,14?/m0/s1
InChIKeyNTIZCBBXBOLZLO-BVVIDWAXSA-N
XLogP-0.30
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.32
LogP ≤ 5-0.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-amino-1-(1-oxo-1,4-thiazinan-4-yl)pentan-1-one
CID 94243526
1-(4-acetylpiperazin-1-yl)-2-aminobutan-1-one
CID 60893476
1-(1-oxo-1,4-thiazepan-4-yl)ethanone
CID 118104177
(2S)-2-amino-1-thiomorpholin-4-ylbutan-1-one
CID 79025535
(2S)-2-amino-1-(4-methylpiperidin-1-yl)butan-1-one
CID 79025031
(2S)-2-amino-1-(3-methylpiperidin-1-yl)butan-1-one
CID 79025192
N'-hydroxy-2-(1-oxo-1,4-thiazinane-4-carbonyl)butanimidamide
CID 76926596
1-[4-[(2S)-2-aminobutanoyl]piperazin-1-yl]-3-methylbutan-1-one
CID 79024097
(2S)-2-amino-1-(3-hydroxy-3-methylpiperidin-1-yl)butan-1-one
CID 104876680
2-cyclohexyloxy-1-(1-oxo-1,4-thiazinan-4-yl)butan-1-one
CID 86779212
2-amino-1-(azocan-1-yl)pentan-1-one;hydrochloride
CID 119264220
(2S)-2-amino-1-(4-methoxypiperidin-1-yl)butan-1-one
CID 79025055

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-(1-oxo-1,4-thiazepan-4-yl)butan-1-one?
The IUPAC name of (2S)-2-amino-1-(1-oxo-1,4-thiazepan-4-yl)butan-1-one (CID 130750177) is (2S)-2-amino-1-(1-oxo-1,4-thiazepan-4-yl)butan-1-one.
What is the SMILES notation for (2S)-2-amino-1-(1-oxo-1,4-thiazepan-4-yl)butan-1-one?
The canonical SMILES for (2S)-2-amino-1-(1-oxo-1,4-thiazepan-4-yl)butan-1-one is CC[C@H](N)C(=O)N1CCCS(=O)CC1.
What is the InChIKey of (2S)-2-amino-1-(1-oxo-1,4-thiazepan-4-yl)butan-1-one?
The InChIKey is NTIZCBBXBOLZLO-BVVIDWAXSA-N. The full InChI is InChI=1S/C9H18N2O2S/c1-2-8(10)9(12)11-4-3-6-14(13)7-5-11/h8H,2-7,10H2,1H3/t8-,14?/m0/s1.
What are the key properties of (2S)-2-amino-1-(1-oxo-1,4-thiazepan-4-yl)butan-1-one?
(2S)-2-amino-1-(1-oxo-1,4-thiazepan-4-yl)butan-1-one has a molecular weight of 218.32 g/mol, XLogP of -0.30, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-(1-oxo-1,4-thiazepan-4-yl)butan-1-one is sourced from PubChem (CID 130750177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).