2,2-dimethyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-1,3-thiazolidine-4-carboxylic acid

C13H22N2O5S — CID 20623463

IUPAC2,2-dimethyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-1,3-thiazolidine-4-carboxylic acid
SMILESCC(C)(C)OC(=O)NCC(=O)N1C(C(=O)O)CSC1(C)C
InChIInChI=1S/C13H22N2O5S/c1-12(2,3)20-11(19)14-6-9(16)15-8(10(17)18)7-21-13(15,4)5/h8H,6-7H2,1-5H3,(H,14,19)(H,17,18)
InChIKeyYSNNIVFFZPHHNJ-UHFFFAOYSA-N
MW318.40 g/mol
LogP1.28
Rot. Bonds3

About 2,2-dimethyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-1,3-thiazolidine-4-carboxylic acid

2,2-dimethyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-1,3-thiazolidine-4-carboxylic acid (PubChem CID 20623463) has the molecular formula C13H22N2O5S and a molecular weight of 318.40 g/mol. Its IUPAC name is 2,2-dimethyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-1,3-thiazolidine-4-carboxylic acid
PubChem CID20623463
Molecular FormulaC13H22N2O5S
Molecular Weight318.40 g/mol
Exact Mass318.12
IUPAC Name2,2-dimethyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-1,3-thiazolidine-4-carboxylic acid
SMILESCC(C)(C)OC(=O)NCC(=O)N1C(C(=O)O)CSC1(C)C
InChIInChI=1S/C13H22N2O5S/c1-12(2,3)20-11(19)14-6-9(16)15-8(10(17)18)7-21-13(15,4)5/h8H,6-7H2,1-5H3,(H,14,19)(H,17,18)
InChIKeyYSNNIVFFZPHHNJ-UHFFFAOYSA-N
XLogP1.28
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 2,2-dimethyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-1,3-thiazolidine-4-carboxylic acid (CID 20623463) is 2,2-dimethyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 2,2-dimethyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 2,2-dimethyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-1,3-thiazolidine-4-carboxylic acid is CC(C)(C)OC(=O)NCC(=O)N1C(C(=O)O)CSC1(C)C.
What is the InChIKey of 2,2-dimethyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is YSNNIVFFZPHHNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O5S/c1-12(2,3)20-11(19)14-6-9(16)15-8(10(17)18)7-21-13(15,4)5/h8H,6-7H2,1-5H3,(H,14,19)(H,17,18).
What are the key properties of 2,2-dimethyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-1,3-thiazolidine-4-carboxylic acid?
2,2-dimethyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 318.40 g/mol, XLogP of 1.28, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 20623463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).