2-amino-3-[[3-(carboxymethyl)-2,2-dimethyl-4-oxo-1,3-thiazinan-5-yl]carbamoylamino]propanoic acid

C12H20N4O6S — CID 78042868

IUPAC2-amino-3-[[3-(carboxymethyl)-2,2-dimethyl-4-oxo-1,3-thiazinan-5-yl]carbamoylamino]propanoic acid
SMILESCC1(C)SCC(NC(=O)NCC(N)C(=O)O)C(=O)N1CC(=O)O
InChIInChI=1S/C12H20N4O6S/c1-12(2)16(4-8(17)18)9(19)7(5-23-12)15-11(22)14-3-6(13)10(20)21/h6-7H,3-5,13H2,1-2H3,(H,17,18)(H,20,21)(H2,14,15,22)
InChIKeyUUPUIBVOEGMISR-UHFFFAOYSA-N
MW348.38 g/mol
LogP-1.54
Rot. Bonds6

About 2-amino-3-[[3-(carboxymethyl)-2,2-dimethyl-4-oxo-1,3-thiazinan-5-yl]carbamoylamino]propanoic acid

2-amino-3-[[3-(carboxymethyl)-2,2-dimethyl-4-oxo-1,3-thiazinan-5-yl]carbamoylamino]propanoic acid (PubChem CID 78042868) has the molecular formula C12H20N4O6S and a molecular weight of 348.38 g/mol. Its IUPAC name is 2-amino-3-[[3-(carboxymethyl)-2,2-dimethyl-4-oxo-1,3-thiazinan-5-yl]carbamoylamino]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[[3-(carboxymethyl)-2,2-dimethyl-4-oxo-1,3-thiazinan-5-yl]carbamoylamino]propanoic acid
PubChem CID78042868
Molecular FormulaC12H20N4O6S
Molecular Weight348.38 g/mol
Exact Mass348.11
IUPAC Name2-amino-3-[[3-(carboxymethyl)-2,2-dimethyl-4-oxo-1,3-thiazinan-5-yl]carbamoylamino]propanoic acid
SMILESCC1(C)SCC(NC(=O)NCC(N)C(=O)O)C(=O)N1CC(=O)O
InChIInChI=1S/C12H20N4O6S/c1-12(2)16(4-8(17)18)9(19)7(5-23-12)15-11(22)14-3-6(13)10(20)21/h6-7H,3-5,13H2,1-2H3,(H,17,18)(H,20,21)(H2,14,15,22)
InChIKeyUUPUIBVOEGMISR-UHFFFAOYSA-N
XLogP-1.54
TPSA162.06 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.38
LogP ≤ 5-1.54
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[[3-(carboxymethyl)-2,2-dimethyl-4-oxo-1,3-thiazinan-5-yl]carbamoylamino]propanoic acid?
The IUPAC name of 2-amino-3-[[3-(carboxymethyl)-2,2-dimethyl-4-oxo-1,3-thiazinan-5-yl]carbamoylamino]propanoic acid (CID 78042868) is 2-amino-3-[[3-(carboxymethyl)-2,2-dimethyl-4-oxo-1,3-thiazinan-5-yl]carbamoylamino]propanoic acid.
What is the SMILES notation for 2-amino-3-[[3-(carboxymethyl)-2,2-dimethyl-4-oxo-1,3-thiazinan-5-yl]carbamoylamino]propanoic acid?
The canonical SMILES for 2-amino-3-[[3-(carboxymethyl)-2,2-dimethyl-4-oxo-1,3-thiazinan-5-yl]carbamoylamino]propanoic acid is CC1(C)SCC(NC(=O)NCC(N)C(=O)O)C(=O)N1CC(=O)O.
What is the InChIKey of 2-amino-3-[[3-(carboxymethyl)-2,2-dimethyl-4-oxo-1,3-thiazinan-5-yl]carbamoylamino]propanoic acid?
The InChIKey is UUPUIBVOEGMISR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O6S/c1-12(2)16(4-8(17)18)9(19)7(5-23-12)15-11(22)14-3-6(13)10(20)21/h6-7H,3-5,13H2,1-2H3,(H,17,18)(H,20,21)(H2,14,15,22).
What are the key properties of 2-amino-3-[[3-(carboxymethyl)-2,2-dimethyl-4-oxo-1,3-thiazinan-5-yl]carbamoylamino]propanoic acid?
2-amino-3-[[3-(carboxymethyl)-2,2-dimethyl-4-oxo-1,3-thiazinan-5-yl]carbamoylamino]propanoic acid has a molecular weight of 348.38 g/mol, XLogP of -1.54, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[[3-(carboxymethyl)-2,2-dimethyl-4-oxo-1,3-thiazinan-5-yl]carbamoylamino]propanoic acid is sourced from PubChem (CID 78042868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).