2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-5-yl]methyl]propanedioic acid

C12H16N2O6S — CID 22036048

IUPAC2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-5-yl]methyl]propanedioic acid
SMILESCC(C)(C)OC(=O)Nc1ncc(CC(C(=O)O)C(=O)O)s1
InChIInChI=1S/C12H16N2O6S/c1-12(2,3)20-11(19)14-10-13-5-6(21-10)4-7(8(15)16)9(17)18/h5,7H,4H2,1-3H3,(H,15,16)(H,17,18)(H,13,14,19)
InChIKeyVZDGPKFVJIDLRM-UHFFFAOYSA-N
MW316.34 g/mol
LogP1.82
Rot. Bonds5

About 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-5-yl]methyl]propanedioic acid

2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-5-yl]methyl]propanedioic acid (PubChem CID 22036048) has the molecular formula C12H16N2O6S and a molecular weight of 316.34 g/mol. Its IUPAC name is 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-5-yl]methyl]propanedioic acid.

Molecular Properties

Compound Name2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-5-yl]methyl]propanedioic acid
PubChem CID22036048
Molecular FormulaC12H16N2O6S
Molecular Weight316.34 g/mol
Exact Mass316.07
IUPAC Name2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-5-yl]methyl]propanedioic acid
SMILESCC(C)(C)OC(=O)Nc1ncc(CC(C(=O)O)C(=O)O)s1
InChIInChI=1S/C12H16N2O6S/c1-12(2,3)20-11(19)14-10-13-5-6(21-10)4-7(8(15)16)9(17)18/h5,7H,4H2,1-3H3,(H,15,16)(H,17,18)(H,13,14,19)
InChIKeyVZDGPKFVJIDLRM-UHFFFAOYSA-N
XLogP1.82
TPSA125.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.34
LogP ≤ 51.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-ethoxy-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-5-yl]methyl]-3-oxopropanoic acid
CID 86760124
methyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-5-yl]acetate
CID 22349665
3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-5-yl]ethyl]-4-oxoazetidine-2-carboxylic acid
CID 118294559
tert-butyl N-(5-carbonochloridoyl-1,3-thiazol-2-yl)carbamate
CID 45117870
tert-butyl N-[5-(2-bromoacetyl)-1,3-thiazol-2-yl]carbamate
CID 118106608
tert-butyl N-[5-(2-aminoethyl)-1,3-thiazol-2-yl]carbamate;tert-butyl N-(5-propyl-1,3-thiazol-2-yl)carbamate;5-propyl-1,3-thiazol-2-amine;hydrobromide
CID 157072375
tert-butyl N-[5-(3-bromo-1,2-dihydroxypropyl)-1,3-thiazol-2-yl]carbamate
CID 171860936
tert-butyl N-[5-[[(2R)-2-methoxypyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamate
CID 174862620
(2S,3R)-3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-5-yl]ethyl]-4-oxoazetidine-2-carboxylate
CID 131743372
tert-butyl N-[5-(1,2-dihydroxy-4-sulfanylbutyl)-1,3-thiazol-2-yl]carbamate
CID 171875046
ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-5-yl]-2-oxoacetate
CID 53419366
ethyl 2-hydroxy-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-5-yl]propanoate
CID 178130924

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-5-yl]methyl]propanedioic acid?
The IUPAC name of 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-5-yl]methyl]propanedioic acid (CID 22036048) is 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-5-yl]methyl]propanedioic acid.
What is the SMILES notation for 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-5-yl]methyl]propanedioic acid?
The canonical SMILES for 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-5-yl]methyl]propanedioic acid is CC(C)(C)OC(=O)Nc1ncc(CC(C(=O)O)C(=O)O)s1.
What is the InChIKey of 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-5-yl]methyl]propanedioic acid?
The InChIKey is VZDGPKFVJIDLRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O6S/c1-12(2,3)20-11(19)14-10-13-5-6(21-10)4-7(8(15)16)9(17)18/h5,7H,4H2,1-3H3,(H,15,16)(H,17,18)(H,13,14,19).
What are the key properties of 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-5-yl]methyl]propanedioic acid?
2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-5-yl]methyl]propanedioic acid has a molecular weight of 316.34 g/mol, XLogP of 1.82, 5 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-5-yl]methyl]propanedioic acid is sourced from PubChem (CID 22036048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).