[(2S)-1-(2-methylbutan-2-ylamino)-1-oxopropan-2-yl] furan-2-carboxylate

C13H19NO4 — CID 7406844

IUPAC[(2S)-1-(2-methylbutan-2-ylamino)-1-oxopropan-2-yl] furan-2-carboxylate
SMILESCCC(C)(C)NC(=O)[C@H](C)OC(=O)c1ccco1
InChIInChI=1S/C13H19NO4/c1-5-13(3,4)14-11(15)9(2)18-12(16)10-7-6-8-17-10/h6-9H,5H2,1-4H3,(H,14,15)/t9-/m0/s1
InChIKeyICKBHHJPLRHULG-VIFPVBQESA-N
MW253.30 g/mol
LogP2.13
Rot. Bonds5

About [(2S)-1-(2-methylbutan-2-ylamino)-1-oxopropan-2-yl] furan-2-carboxylate

[(2S)-1-(2-methylbutan-2-ylamino)-1-oxopropan-2-yl] furan-2-carboxylate (PubChem CID 7406844) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is [(2S)-1-(2-methylbutan-2-ylamino)-1-oxopropan-2-yl] furan-2-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(2-methylbutan-2-ylamino)-1-oxopropan-2-yl] furan-2-carboxylate
PubChem CID7406844
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Name[(2S)-1-(2-methylbutan-2-ylamino)-1-oxopropan-2-yl] furan-2-carboxylate
SMILESCCC(C)(C)NC(=O)[C@H](C)OC(=O)c1ccco1
InChIInChI=1S/C13H19NO4/c1-5-13(3,4)14-11(15)9(2)18-12(16)10-7-6-8-17-10/h6-9H,5H2,1-4H3,(H,14,15)/t9-/m0/s1
InChIKeyICKBHHJPLRHULG-VIFPVBQESA-N
XLogP2.13
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl] furan-2-carboxylate
CID 1469985
[1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] furan-2-carboxylate
CID 651235
[1-(tert-butylamino)-4-methyl-1-oxopentan-2-yl] furan-2-carboxylate
CID 3220214
[(2R)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] furan-2-carboxylate
CID 7814303
[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] furan-2-carboxylate
CID 7486717
[(2R)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] furan-2-carboxylate
CID 8862579
[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] furan-2-carboxylate
CID 2673600
methane;propan-2-yl furan-2-carboxylate
CID 157166715
[(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] furan-2-carboxylate
CID 2386762
[1-(2-methylbutan-2-ylamino)-1-oxopropan-2-yl] 5-amino-2-chlorobenzoate
CID 61321456
[(2S)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] furan-2-carboxylate
CID 7814374
[1-(2-methylbutan-2-ylamino)-1-oxopropan-2-yl] 3-amino-4-methylbenzoate
CID 60720823

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2-methylbutan-2-ylamino)-1-oxopropan-2-yl] furan-2-carboxylate?
The IUPAC name of [(2S)-1-(2-methylbutan-2-ylamino)-1-oxopropan-2-yl] furan-2-carboxylate (CID 7406844) is [(2S)-1-(2-methylbutan-2-ylamino)-1-oxopropan-2-yl] furan-2-carboxylate.
What is the SMILES notation for [(2S)-1-(2-methylbutan-2-ylamino)-1-oxopropan-2-yl] furan-2-carboxylate?
The canonical SMILES for [(2S)-1-(2-methylbutan-2-ylamino)-1-oxopropan-2-yl] furan-2-carboxylate is CCC(C)(C)NC(=O)[C@H](C)OC(=O)c1ccco1.
What is the InChIKey of [(2S)-1-(2-methylbutan-2-ylamino)-1-oxopropan-2-yl] furan-2-carboxylate?
The InChIKey is ICKBHHJPLRHULG-VIFPVBQESA-N. The full InChI is InChI=1S/C13H19NO4/c1-5-13(3,4)14-11(15)9(2)18-12(16)10-7-6-8-17-10/h6-9H,5H2,1-4H3,(H,14,15)/t9-/m0/s1.
What are the key properties of [(2S)-1-(2-methylbutan-2-ylamino)-1-oxopropan-2-yl] furan-2-carboxylate?
[(2S)-1-(2-methylbutan-2-ylamino)-1-oxopropan-2-yl] furan-2-carboxylate has a molecular weight of 253.30 g/mol, XLogP of 2.13, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2-methylbutan-2-ylamino)-1-oxopropan-2-yl] furan-2-carboxylate is sourced from PubChem (CID 7406844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).