2-[4-[2-[(2-aminoacetyl)amino]acetyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid

C10H17N3O6S — CID 80519003

IUPAC2-[4-[2-[(2-aminoacetyl)amino]acetyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
SMILESNCC(=O)NCC(=O)N1CCS(=O)(=O)CC1CC(=O)O
InChIInChI=1S/C10H17N3O6S/c11-4-8(14)12-5-9(15)13-1-2-20(18,19)6-7(13)3-10(16)17/h7H,1-6,11H2,(H,12,14)(H,16,17)
InChIKeyRDYVVZMTIYJKKF-UHFFFAOYSA-N
MW307.33 g/mol
LogP-2.84
Rot. Bonds5

About 2-[4-[2-[(2-aminoacetyl)amino]acetyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid

2-[4-[2-[(2-aminoacetyl)amino]acetyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid (PubChem CID 80519003) has the molecular formula C10H17N3O6S and a molecular weight of 307.33 g/mol. Its IUPAC name is 2-[4-[2-[(2-aminoacetyl)amino]acetyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[2-[(2-aminoacetyl)amino]acetyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
PubChem CID80519003
Molecular FormulaC10H17N3O6S
Molecular Weight307.33 g/mol
Exact Mass307.08
IUPAC Name2-[4-[2-[(2-aminoacetyl)amino]acetyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
SMILESNCC(=O)NCC(=O)N1CCS(=O)(=O)CC1CC(=O)O
InChIInChI=1S/C10H17N3O6S/c11-4-8(14)12-5-9(15)13-1-2-20(18,19)6-7(13)3-10(16)17/h7H,1-6,11H2,(H,12,14)(H,16,17)
InChIKeyRDYVVZMTIYJKKF-UHFFFAOYSA-N
XLogP-2.84
TPSA146.87 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.33
LogP ≤ 5-2.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[(2-aminoacetyl)amino]acetyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid?
The IUPAC name of 2-[4-[2-[(2-aminoacetyl)amino]acetyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid (CID 80519003) is 2-[4-[2-[(2-aminoacetyl)amino]acetyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid.
What is the SMILES notation for 2-[4-[2-[(2-aminoacetyl)amino]acetyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid?
The canonical SMILES for 2-[4-[2-[(2-aminoacetyl)amino]acetyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid is NCC(=O)NCC(=O)N1CCS(=O)(=O)CC1CC(=O)O.
What is the InChIKey of 2-[4-[2-[(2-aminoacetyl)amino]acetyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid?
The InChIKey is RDYVVZMTIYJKKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O6S/c11-4-8(14)12-5-9(15)13-1-2-20(18,19)6-7(13)3-10(16)17/h7H,1-6,11H2,(H,12,14)(H,16,17).
What are the key properties of 2-[4-[2-[(2-aminoacetyl)amino]acetyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid?
2-[4-[2-[(2-aminoacetyl)amino]acetyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid has a molecular weight of 307.33 g/mol, XLogP of -2.84, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[(2-aminoacetyl)amino]acetyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid is sourced from PubChem (CID 80519003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).