2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]methyl]butanedioic acid

C13H18N2O6S — CID 18977252

IUPAC2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]methyl]butanedioic acid
SMILESCC(C)(C)OC(=O)Nc1nc(CC(CC(=O)O)C(=O)O)cs1
InChIInChI=1S/C13H18N2O6S/c1-13(2,3)21-12(20)15-11-14-8(6-22-11)4-7(10(18)19)5-9(16)17/h6-7H,4-5H2,1-3H3,(H,16,17)(H,18,19)(H,14,15,20)
InChIKeyBKKWDXAABRTGGQ-UHFFFAOYSA-N
MW330.36 g/mol
LogP2.21
Rot. Bonds6

About 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]methyl]butanedioic acid

2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]methyl]butanedioic acid (PubChem CID 18977252) has the molecular formula C13H18N2O6S and a molecular weight of 330.36 g/mol. Its IUPAC name is 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]methyl]butanedioic acid.

Molecular Properties

Compound Name2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]methyl]butanedioic acid
PubChem CID18977252
Molecular FormulaC13H18N2O6S
Molecular Weight330.36 g/mol
Exact Mass330.09
IUPAC Name2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]methyl]butanedioic acid
SMILESCC(C)(C)OC(=O)Nc1nc(CC(CC(=O)O)C(=O)O)cs1
InChIInChI=1S/C13H18N2O6S/c1-13(2,3)21-12(20)15-11-14-8(6-22-11)4-7(10(18)19)5-9(16)17/h6-7H,4-5H2,1-3H3,(H,16,17)(H,18,19)(H,14,15,20)
InChIKeyBKKWDXAABRTGGQ-UHFFFAOYSA-N
XLogP2.21
TPSA125.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.36
LogP ≤ 52.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]methyl]butanedioic acid?
The IUPAC name of 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]methyl]butanedioic acid (CID 18977252) is 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]methyl]butanedioic acid.
What is the SMILES notation for 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]methyl]butanedioic acid?
The canonical SMILES for 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]methyl]butanedioic acid is CC(C)(C)OC(=O)Nc1nc(CC(CC(=O)O)C(=O)O)cs1.
What is the InChIKey of 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]methyl]butanedioic acid?
The InChIKey is BKKWDXAABRTGGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O6S/c1-13(2,3)21-12(20)15-11-14-8(6-22-11)4-7(10(18)19)5-9(16)17/h6-7H,4-5H2,1-3H3,(H,16,17)(H,18,19)(H,14,15,20).
What are the key properties of 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]methyl]butanedioic acid?
2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]methyl]butanedioic acid has a molecular weight of 330.36 g/mol, XLogP of 2.21, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]methyl]butanedioic acid is sourced from PubChem (CID 18977252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).