3-(2-aminoacetyl)-2-butoxycarbonyl-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid

C13H22N2O5S — CID 12613548

IUPAC3-(2-aminoacetyl)-2-butoxycarbonyl-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
SMILESCCCCOC(=O)C1SC(C)(C)C(C(=O)O)N1C(=O)CN
InChIInChI=1S/C13H22N2O5S/c1-4-5-6-20-12(19)10-15(8(16)7-14)9(11(17)18)13(2,3)21-10/h9-10H,4-7,14H2,1-3H3,(H,17,18)
InChIKeyNNGWYDOSNYWCRW-UHFFFAOYSA-N
MW318.40 g/mol
LogP0.42
Rot. Bonds6

About 3-(2-aminoacetyl)-2-butoxycarbonyl-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid

3-(2-aminoacetyl)-2-butoxycarbonyl-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid (PubChem CID 12613548) has the molecular formula C13H22N2O5S and a molecular weight of 318.40 g/mol. Its IUPAC name is 3-(2-aminoacetyl)-2-butoxycarbonyl-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name3-(2-aminoacetyl)-2-butoxycarbonyl-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
PubChem CID12613548
Molecular FormulaC13H22N2O5S
Molecular Weight318.40 g/mol
Exact Mass318.12
IUPAC Name3-(2-aminoacetyl)-2-butoxycarbonyl-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
SMILESCCCCOC(=O)C1SC(C)(C)C(C(=O)O)N1C(=O)CN
InChIInChI=1S/C13H22N2O5S/c1-4-5-6-20-12(19)10-15(8(16)7-14)9(11(17)18)13(2,3)21-10/h9-10H,4-7,14H2,1-3H3,(H,17,18)
InChIKeyNNGWYDOSNYWCRW-UHFFFAOYSA-N
XLogP0.42
TPSA109.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-aminoacetyl)-2-butoxycarbonyl-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 3-(2-aminoacetyl)-2-butoxycarbonyl-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid (CID 12613548) is 3-(2-aminoacetyl)-2-butoxycarbonyl-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 3-(2-aminoacetyl)-2-butoxycarbonyl-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 3-(2-aminoacetyl)-2-butoxycarbonyl-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid is CCCCOC(=O)C1SC(C)(C)C(C(=O)O)N1C(=O)CN.
What is the InChIKey of 3-(2-aminoacetyl)-2-butoxycarbonyl-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is NNGWYDOSNYWCRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O5S/c1-4-5-6-20-12(19)10-15(8(16)7-14)9(11(17)18)13(2,3)21-10/h9-10H,4-7,14H2,1-3H3,(H,17,18).
What are the key properties of 3-(2-aminoacetyl)-2-butoxycarbonyl-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid?
3-(2-aminoacetyl)-2-butoxycarbonyl-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 318.40 g/mol, XLogP of 0.42, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminoacetyl)-2-butoxycarbonyl-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 12613548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).