3-amino-2-(5-oxo-1,4-thiazepan-6-yl)propanoic acid

C8H14N2O3S — CID 70453585

IUPAC3-amino-2-(5-oxo-1,4-thiazepan-6-yl)propanoic acid
SMILESNCC(C(=O)O)C1CSCCNC1=O
InChIInChI=1S/C8H14N2O3S/c9-3-5(8(12)13)6-4-14-2-1-10-7(6)11/h5-6H,1-4,9H2,(H,10,11)(H,12,13)
InChIKeyNNWOBNONBXISPW-UHFFFAOYSA-N
MW218.28 g/mol
LogP-0.87
Rot. Bonds3

About 3-amino-2-(5-oxo-1,4-thiazepan-6-yl)propanoic acid

3-amino-2-(5-oxo-1,4-thiazepan-6-yl)propanoic acid (PubChem CID 70453585) has the molecular formula C8H14N2O3S and a molecular weight of 218.28 g/mol. Its IUPAC name is 3-amino-2-(5-oxo-1,4-thiazepan-6-yl)propanoic acid.

Molecular Properties

Compound Name3-amino-2-(5-oxo-1,4-thiazepan-6-yl)propanoic acid
PubChem CID70453585
Molecular FormulaC8H14N2O3S
Molecular Weight218.28 g/mol
Exact Mass218.07
IUPAC Name3-amino-2-(5-oxo-1,4-thiazepan-6-yl)propanoic acid
SMILESNCC(C(=O)O)C1CSCCNC1=O
InChIInChI=1S/C8H14N2O3S/c9-3-5(8(12)13)6-4-14-2-1-10-7(6)11/h5-6H,1-4,9H2,(H,10,11)(H,12,13)
InChIKeyNNWOBNONBXISPW-UHFFFAOYSA-N
XLogP-0.87
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.28
LogP ≤ 5-0.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(5-oxo-1,4-thiazepan-6-yl)propanoic acid?
The IUPAC name of 3-amino-2-(5-oxo-1,4-thiazepan-6-yl)propanoic acid (CID 70453585) is 3-amino-2-(5-oxo-1,4-thiazepan-6-yl)propanoic acid.
What is the SMILES notation for 3-amino-2-(5-oxo-1,4-thiazepan-6-yl)propanoic acid?
The canonical SMILES for 3-amino-2-(5-oxo-1,4-thiazepan-6-yl)propanoic acid is NCC(C(=O)O)C1CSCCNC1=O.
What is the InChIKey of 3-amino-2-(5-oxo-1,4-thiazepan-6-yl)propanoic acid?
The InChIKey is NNWOBNONBXISPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2O3S/c9-3-5(8(12)13)6-4-14-2-1-10-7(6)11/h5-6H,1-4,9H2,(H,10,11)(H,12,13).
What are the key properties of 3-amino-2-(5-oxo-1,4-thiazepan-6-yl)propanoic acid?
3-amino-2-(5-oxo-1,4-thiazepan-6-yl)propanoic acid has a molecular weight of 218.28 g/mol, XLogP of -0.87, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-(5-oxo-1,4-thiazepan-6-yl)propanoic acid is sourced from PubChem (CID 70453585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).