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

C8H16N2O3S — CID 131123305

IUPAC3-amino-2-(1-oxo-1,4-thiazepan-4-yl)propanoic acid
SMILESNCC(C(=O)O)N1CCCS(=O)CC1
InChIInChI=1S/C8H16N2O3S/c9-6-7(8(11)12)10-2-1-4-14(13)5-3-10/h7H,1-6,9H2,(H,11,12)
InChIKeyBPPUXYUBLLYMDY-UHFFFAOYSA-N
MW220.29 g/mol
LogP-1.15
Rot. Bonds3

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

3-amino-2-(1-oxo-1,4-thiazepan-4-yl)propanoic acid (PubChem CID 131123305) has the molecular formula C8H16N2O3S and a molecular weight of 220.29 g/mol. Its IUPAC name is 3-amino-2-(1-oxo-1,4-thiazepan-4-yl)propanoic acid.

Molecular Properties

Compound Name3-amino-2-(1-oxo-1,4-thiazepan-4-yl)propanoic acid
PubChem CID131123305
Molecular FormulaC8H16N2O3S
Molecular Weight220.29 g/mol
Exact Mass220.09
IUPAC Name3-amino-2-(1-oxo-1,4-thiazepan-4-yl)propanoic acid
SMILESNCC(C(=O)O)N1CCCS(=O)CC1
InChIInChI=1S/C8H16N2O3S/c9-6-7(8(11)12)10-2-1-4-14(13)5-3-10/h7H,1-6,9H2,(H,11,12)
InChIKeyBPPUXYUBLLYMDY-UHFFFAOYSA-N
XLogP-1.15
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.29
LogP ≤ 5-1.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(1-oxo-1,4-thiazepan-4-yl)propanoic acid?
The IUPAC name of 3-amino-2-(1-oxo-1,4-thiazepan-4-yl)propanoic acid (CID 131123305) is 3-amino-2-(1-oxo-1,4-thiazepan-4-yl)propanoic acid.
What is the SMILES notation for 3-amino-2-(1-oxo-1,4-thiazepan-4-yl)propanoic acid?
The canonical SMILES for 3-amino-2-(1-oxo-1,4-thiazepan-4-yl)propanoic acid is NCC(C(=O)O)N1CCCS(=O)CC1.
What is the InChIKey of 3-amino-2-(1-oxo-1,4-thiazepan-4-yl)propanoic acid?
The InChIKey is BPPUXYUBLLYMDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2O3S/c9-6-7(8(11)12)10-2-1-4-14(13)5-3-10/h7H,1-6,9H2,(H,11,12).
What are the key properties of 3-amino-2-(1-oxo-1,4-thiazepan-4-yl)propanoic acid?
3-amino-2-(1-oxo-1,4-thiazepan-4-yl)propanoic acid has a molecular weight of 220.29 g/mol, XLogP of -1.15, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-(1-oxo-1,4-thiazepan-4-yl)propanoic acid is sourced from PubChem (CID 131123305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).