[(2R)-1-[[(4R)-3,4-dihydro-2H-chromen-4-yl]amino]-3-methyl-1-oxobutan-2-yl] 2-methyl-1,3-thiazole-4-carboxylate

C19H22N2O4S — CID 97204271

IUPAC[(2R)-1-[[(4R)-3,4-dihydro-2H-chromen-4-yl]amino]-3-methyl-1-oxobutan-2-yl] 2-methyl-1,3-thiazole-4-carboxylate
SMILESCc1nc(C(=O)O[C@@H](C(=O)N[C@@H]2CCOc3ccccc32)C(C)C)cs1
InChIInChI=1S/C19H22N2O4S/c1-11(2)17(25-19(23)15-10-26-12(3)20-15)18(22)21-14-8-9-24-16-7-5-4-6-13(14)16/h4-7,10-11,14,17H,8-9H2,1-3H3,(H,21,22)/t14-,17-/m1/s1
InChIKeyAQFXNUSORPYQIS-RHSMWYFYSA-N
MW374.46 g/mol
LogP3.27
Rot. Bonds5

About [(2R)-1-[[(4R)-3,4-dihydro-2H-chromen-4-yl]amino]-3-methyl-1-oxobutan-2-yl] 2-methyl-1,3-thiazole-4-carboxylate

[(2R)-1-[[(4R)-3,4-dihydro-2H-chromen-4-yl]amino]-3-methyl-1-oxobutan-2-yl] 2-methyl-1,3-thiazole-4-carboxylate (PubChem CID 97204271) has the molecular formula C19H22N2O4S and a molecular weight of 374.46 g/mol. Its IUPAC name is [(2R)-1-[[(4R)-3,4-dihydro-2H-chromen-4-yl]amino]-3-methyl-1-oxobutan-2-yl] 2-methyl-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Name[(2R)-1-[[(4R)-3,4-dihydro-2H-chromen-4-yl]amino]-3-methyl-1-oxobutan-2-yl] 2-methyl-1,3-thiazole-4-carboxylate
PubChem CID97204271
Molecular FormulaC19H22N2O4S
Molecular Weight374.46 g/mol
Exact Mass374.13
IUPAC Name[(2R)-1-[[(4R)-3,4-dihydro-2H-chromen-4-yl]amino]-3-methyl-1-oxobutan-2-yl] 2-methyl-1,3-thiazole-4-carboxylate
SMILESCc1nc(C(=O)O[C@@H](C(=O)N[C@@H]2CCOc3ccccc32)C(C)C)cs1
InChIInChI=1S/C19H22N2O4S/c1-11(2)17(25-19(23)15-10-26-12(3)20-15)18(22)21-14-8-9-24-16-7-5-4-6-13(14)16/h4-7,10-11,14,17H,8-9H2,1-3H3,(H,21,22)/t14-,17-/m1/s1
InChIKeyAQFXNUSORPYQIS-RHSMWYFYSA-N
XLogP3.27
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.46
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[[(4R)-3,4-dihydro-2H-chromen-4-yl]amino]-3-methyl-1-oxobutan-2-yl] 2-methyl-1,3-thiazole-4-carboxylate?
The IUPAC name of [(2R)-1-[[(4R)-3,4-dihydro-2H-chromen-4-yl]amino]-3-methyl-1-oxobutan-2-yl] 2-methyl-1,3-thiazole-4-carboxylate (CID 97204271) is [(2R)-1-[[(4R)-3,4-dihydro-2H-chromen-4-yl]amino]-3-methyl-1-oxobutan-2-yl] 2-methyl-1,3-thiazole-4-carboxylate.
What is the SMILES notation for [(2R)-1-[[(4R)-3,4-dihydro-2H-chromen-4-yl]amino]-3-methyl-1-oxobutan-2-yl] 2-methyl-1,3-thiazole-4-carboxylate?
The canonical SMILES for [(2R)-1-[[(4R)-3,4-dihydro-2H-chromen-4-yl]amino]-3-methyl-1-oxobutan-2-yl] 2-methyl-1,3-thiazole-4-carboxylate is Cc1nc(C(=O)O[C@@H](C(=O)N[C@@H]2CCOc3ccccc32)C(C)C)cs1.
What is the InChIKey of [(2R)-1-[[(4R)-3,4-dihydro-2H-chromen-4-yl]amino]-3-methyl-1-oxobutan-2-yl] 2-methyl-1,3-thiazole-4-carboxylate?
The InChIKey is AQFXNUSORPYQIS-RHSMWYFYSA-N. The full InChI is InChI=1S/C19H22N2O4S/c1-11(2)17(25-19(23)15-10-26-12(3)20-15)18(22)21-14-8-9-24-16-7-5-4-6-13(14)16/h4-7,10-11,14,17H,8-9H2,1-3H3,(H,21,22)/t14-,17-/m1/s1.
What are the key properties of [(2R)-1-[[(4R)-3,4-dihydro-2H-chromen-4-yl]amino]-3-methyl-1-oxobutan-2-yl] 2-methyl-1,3-thiazole-4-carboxylate?
[(2R)-1-[[(4R)-3,4-dihydro-2H-chromen-4-yl]amino]-3-methyl-1-oxobutan-2-yl] 2-methyl-1,3-thiazole-4-carboxylate has a molecular weight of 374.46 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[[(4R)-3,4-dihydro-2H-chromen-4-yl]amino]-3-methyl-1-oxobutan-2-yl] 2-methyl-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 97204271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).