2-[4-[methyl-[(2-methylcyclopropyl)methyl]carbamoyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid

C13H22N2O5S — CID 80516214

IUPAC2-[4-[methyl-[(2-methylcyclopropyl)methyl]carbamoyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
SMILESCC1CC1CN(C)C(=O)N1CCS(=O)(=O)CC1CC(=O)O
InChIInChI=1S/C13H22N2O5S/c1-9-5-10(9)7-14(2)13(18)15-3-4-21(19,20)8-11(15)6-12(16)17/h9-11H,3-8H2,1-2H3,(H,16,17)
InChIKeySSRSFHJNCMNZFU-UHFFFAOYSA-N
MW318.40 g/mol
LogP0.27
Rot. Bonds4

About 2-[4-[methyl-[(2-methylcyclopropyl)methyl]carbamoyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid

2-[4-[methyl-[(2-methylcyclopropyl)methyl]carbamoyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid (PubChem CID 80516214) has the molecular formula C13H22N2O5S and a molecular weight of 318.40 g/mol. Its IUPAC name is 2-[4-[methyl-[(2-methylcyclopropyl)methyl]carbamoyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[methyl-[(2-methylcyclopropyl)methyl]carbamoyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
PubChem CID80516214
Molecular FormulaC13H22N2O5S
Molecular Weight318.40 g/mol
Exact Mass318.12
IUPAC Name2-[4-[methyl-[(2-methylcyclopropyl)methyl]carbamoyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
SMILESCC1CC1CN(C)C(=O)N1CCS(=O)(=O)CC1CC(=O)O
InChIInChI=1S/C13H22N2O5S/c1-9-5-10(9)7-14(2)13(18)15-3-4-21(19,20)8-11(15)6-12(16)17/h9-11H,3-8H2,1-2H3,(H,16,17)
InChIKeySSRSFHJNCMNZFU-UHFFFAOYSA-N
XLogP0.27
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 50.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[methyl-[(2-methylcyclopropyl)methyl]carbamoyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid?
The IUPAC name of 2-[4-[methyl-[(2-methylcyclopropyl)methyl]carbamoyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid (CID 80516214) is 2-[4-[methyl-[(2-methylcyclopropyl)methyl]carbamoyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid.
What is the SMILES notation for 2-[4-[methyl-[(2-methylcyclopropyl)methyl]carbamoyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid?
The canonical SMILES for 2-[4-[methyl-[(2-methylcyclopropyl)methyl]carbamoyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid is CC1CC1CN(C)C(=O)N1CCS(=O)(=O)CC1CC(=O)O.
What is the InChIKey of 2-[4-[methyl-[(2-methylcyclopropyl)methyl]carbamoyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid?
The InChIKey is SSRSFHJNCMNZFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O5S/c1-9-5-10(9)7-14(2)13(18)15-3-4-21(19,20)8-11(15)6-12(16)17/h9-11H,3-8H2,1-2H3,(H,16,17).
What are the key properties of 2-[4-[methyl-[(2-methylcyclopropyl)methyl]carbamoyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid?
2-[4-[methyl-[(2-methylcyclopropyl)methyl]carbamoyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid has a molecular weight of 318.40 g/mol, XLogP of 0.27, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[methyl-[(2-methylcyclopropyl)methyl]carbamoyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid is sourced from PubChem (CID 80516214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).