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

C11H16N2O5S — CID 80519004

IUPAC2-[1,1-dioxo-4-[2-(prop-2-ynylamino)acetyl]-1,4-thiazinan-3-yl]acetic acid
SMILESC#CCNCC(=O)N1CCS(=O)(=O)CC1CC(=O)O
InChIInChI=1S/C11H16N2O5S/c1-2-3-12-7-10(14)13-4-5-19(17,18)8-9(13)6-11(15)16/h1,9,12H,3-8H2,(H,15,16)
InChIKeyBQCOOZJZJBXYSF-UHFFFAOYSA-N
MW288.32 g/mol
LogP-1.69
Rot. Bonds5

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

2-[1,1-dioxo-4-[2-(prop-2-ynylamino)acetyl]-1,4-thiazinan-3-yl]acetic acid (PubChem CID 80519004) has the molecular formula C11H16N2O5S and a molecular weight of 288.32 g/mol. Its IUPAC name is 2-[1,1-dioxo-4-[2-(prop-2-ynylamino)acetyl]-1,4-thiazinan-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1,1-dioxo-4-[2-(prop-2-ynylamino)acetyl]-1,4-thiazinan-3-yl]acetic acid
PubChem CID80519004
Molecular FormulaC11H16N2O5S
Molecular Weight288.32 g/mol
Exact Mass288.08
IUPAC Name2-[1,1-dioxo-4-[2-(prop-2-ynylamino)acetyl]-1,4-thiazinan-3-yl]acetic acid
SMILESC#CCNCC(=O)N1CCS(=O)(=O)CC1CC(=O)O
InChIInChI=1S/C11H16N2O5S/c1-2-3-12-7-10(14)13-4-5-19(17,18)8-9(13)6-11(15)16/h1,9,12H,3-8H2,(H,15,16)
InChIKeyBQCOOZJZJBXYSF-UHFFFAOYSA-N
XLogP-1.69
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.32
LogP ≤ 5-1.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[1,1-dioxo-4-[2-(2,2,2-trifluoroethylamino)acetyl]-1,4-thiazinan-3-yl]acetic acid
CID 80515100
2-(1,1-dioxo-4-propanoyl-1,4-thiazinan-3-yl)acetic acid
CID 80518672
2-[4-[2-[(2-aminoacetyl)amino]acetyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
CID 80519003
2-[4-(2-methylsulfanylacetyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
CID 80518720
2-[4-[3-(ethylamino)propanoyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
CID 80518809
2-(1,1-dioxo-4-prop-2-ynyl-1,4-thiazinan-3-yl)acetic acid
CID 80519378
2-[4-(but-2-ynylcarbamoyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
CID 113464761
2-[1,1-dioxo-4-(piperidin-1-ylcarbamoyl)-1,4-thiazinan-3-yl]acetic acid
CID 83017768
2-[4-[ethyl(methyl)carbamoyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
CID 80518590
2-[4-(2-methylcyclopropanecarbonyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
CID 80518642
2-[4-[(2S)-2-aminopropanoyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
CID 80518932
2-[4-(1-aminocyclopropanecarbonyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
CID 80518843

Frequently Asked Questions

What is the IUPAC name of 2-[1,1-dioxo-4-[2-(prop-2-ynylamino)acetyl]-1,4-thiazinan-3-yl]acetic acid?
The IUPAC name of 2-[1,1-dioxo-4-[2-(prop-2-ynylamino)acetyl]-1,4-thiazinan-3-yl]acetic acid (CID 80519004) is 2-[1,1-dioxo-4-[2-(prop-2-ynylamino)acetyl]-1,4-thiazinan-3-yl]acetic acid.
What is the SMILES notation for 2-[1,1-dioxo-4-[2-(prop-2-ynylamino)acetyl]-1,4-thiazinan-3-yl]acetic acid?
The canonical SMILES for 2-[1,1-dioxo-4-[2-(prop-2-ynylamino)acetyl]-1,4-thiazinan-3-yl]acetic acid is C#CCNCC(=O)N1CCS(=O)(=O)CC1CC(=O)O.
What is the InChIKey of 2-[1,1-dioxo-4-[2-(prop-2-ynylamino)acetyl]-1,4-thiazinan-3-yl]acetic acid?
The InChIKey is BQCOOZJZJBXYSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O5S/c1-2-3-12-7-10(14)13-4-5-19(17,18)8-9(13)6-11(15)16/h1,9,12H,3-8H2,(H,15,16).
What are the key properties of 2-[1,1-dioxo-4-[2-(prop-2-ynylamino)acetyl]-1,4-thiazinan-3-yl]acetic acid?
2-[1,1-dioxo-4-[2-(prop-2-ynylamino)acetyl]-1,4-thiazinan-3-yl]acetic acid has a molecular weight of 288.32 g/mol, XLogP of -1.69, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,1-dioxo-4-[2-(prop-2-ynylamino)acetyl]-1,4-thiazinan-3-yl]acetic acid is sourced from PubChem (CID 80519004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).