2-[4-[(2S)-2-aminopropanoyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid

C9H16N2O5S — CID 80518932

IUPAC2-[4-[(2S)-2-aminopropanoyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
SMILESC[C@H](N)C(=O)N1CCS(=O)(=O)CC1CC(=O)O
InChIInChI=1S/C9H16N2O5S/c1-6(10)9(14)11-2-3-17(15,16)5-7(11)4-8(12)13/h6-7H,2-5,10H2,1H3,(H,12,13)/t6-,7?/m0/s1
InChIKeySIVZQZIBMVBZPY-PKPIPKONSA-N
MW264.30 g/mol
LogP-1.57
Rot. Bonds3

About 2-[4-[(2S)-2-aminopropanoyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid

2-[4-[(2S)-2-aminopropanoyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid (PubChem CID 80518932) has the molecular formula C9H16N2O5S and a molecular weight of 264.30 g/mol. Its IUPAC name is 2-[4-[(2S)-2-aminopropanoyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[(2S)-2-aminopropanoyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
PubChem CID80518932
Molecular FormulaC9H16N2O5S
Molecular Weight264.30 g/mol
Exact Mass264.08
IUPAC Name2-[4-[(2S)-2-aminopropanoyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
SMILESC[C@H](N)C(=O)N1CCS(=O)(=O)CC1CC(=O)O
InChIInChI=1S/C9H16N2O5S/c1-6(10)9(14)11-2-3-17(15,16)5-7(11)4-8(12)13/h6-7H,2-5,10H2,1H3,(H,12,13)/t6-,7?/m0/s1
InChIKeySIVZQZIBMVBZPY-PKPIPKONSA-N
XLogP-1.57
TPSA117.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.30
LogP ≤ 5-1.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2S)-2-aminopropanoyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid?
The IUPAC name of 2-[4-[(2S)-2-aminopropanoyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid (CID 80518932) is 2-[4-[(2S)-2-aminopropanoyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid.
What is the SMILES notation for 2-[4-[(2S)-2-aminopropanoyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid?
The canonical SMILES for 2-[4-[(2S)-2-aminopropanoyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid is C[C@H](N)C(=O)N1CCS(=O)(=O)CC1CC(=O)O.
What is the InChIKey of 2-[4-[(2S)-2-aminopropanoyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid?
The InChIKey is SIVZQZIBMVBZPY-PKPIPKONSA-N. The full InChI is InChI=1S/C9H16N2O5S/c1-6(10)9(14)11-2-3-17(15,16)5-7(11)4-8(12)13/h6-7H,2-5,10H2,1H3,(H,12,13)/t6-,7?/m0/s1.
What are the key properties of 2-[4-[(2S)-2-aminopropanoyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid?
2-[4-[(2S)-2-aminopropanoyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid has a molecular weight of 264.30 g/mol, XLogP of -1.57, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2S)-2-aminopropanoyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid is sourced from PubChem (CID 80518932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).