[(2R)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] (1'R,5'S)-spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxylate

C19H30N2O4S2 — CID 8959407

IUPAC[(2R)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] (1'R,5'S)-spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxylate
SMILESCC(C)NC(=O)NC(=O)[C@@H](C)OC(=O)C1C[C@H]2CCC[C@@H](C1)C21SCCS1
InChIInChI=1S/C19H30N2O4S2/c1-11(2)20-18(24)21-16(22)12(3)25-17(23)13-9-14-5-4-6-15(10-13)19(14)26-7-8-27-19/h11-15H,4-10H2,1-3H3,(H2,20,21,22,24)/t12-,13?,14-,15+/m1/s1
InChIKeyHQJSDPYIQPPBIP-FFHGMXDLSA-N
MW414.59 g/mol
LogP3.15
Rot. Bonds4

About [(2R)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] (1'R,5'S)-spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxylate

[(2R)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] (1'R,5'S)-spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxylate (PubChem CID 8959407) has the molecular formula C19H30N2O4S2 and a molecular weight of 414.59 g/mol. Its IUPAC name is [(2R)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] (1'R,5'S)-spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxylate.

Molecular Properties

Compound Name[(2R)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] (1'R,5'S)-spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxylate
PubChem CID8959407
Molecular FormulaC19H30N2O4S2
Molecular Weight414.59 g/mol
Exact Mass414.16
IUPAC Name[(2R)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] (1'R,5'S)-spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxylate
SMILESCC(C)NC(=O)NC(=O)[C@@H](C)OC(=O)C1C[C@H]2CCC[C@@H](C1)C21SCCS1
InChIInChI=1S/C19H30N2O4S2/c1-11(2)20-18(24)21-16(22)12(3)25-17(23)13-9-14-5-4-6-15(10-13)19(14)26-7-8-27-19/h11-15H,4-10H2,1-3H3,(H2,20,21,22,24)/t12-,13?,14-,15+/m1/s1
InChIKeyHQJSDPYIQPPBIP-FFHGMXDLSA-N
XLogP3.15
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.59
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(2R)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] (1'R,5'S)-spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxylate?
The IUPAC name of [(2R)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] (1'R,5'S)-spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxylate (CID 8959407) is [(2R)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] (1'R,5'S)-spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxylate.
What is the SMILES notation for [(2R)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] (1'R,5'S)-spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxylate?
The canonical SMILES for [(2R)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] (1'R,5'S)-spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxylate is CC(C)NC(=O)NC(=O)[C@@H](C)OC(=O)C1C[C@H]2CCC[C@@H](C1)C21SCCS1.
What is the InChIKey of [(2R)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] (1'R,5'S)-spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxylate?
The InChIKey is HQJSDPYIQPPBIP-FFHGMXDLSA-N. The full InChI is InChI=1S/C19H30N2O4S2/c1-11(2)20-18(24)21-16(22)12(3)25-17(23)13-9-14-5-4-6-15(10-13)19(14)26-7-8-27-19/h11-15H,4-10H2,1-3H3,(H2,20,21,22,24)/t12-,13?,14-,15+/m1/s1.
What are the key properties of [(2R)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] (1'R,5'S)-spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxylate?
[(2R)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] (1'R,5'S)-spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxylate has a molecular weight of 414.59 g/mol, XLogP of 3.15, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] (1'R,5'S)-spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxylate is sourced from PubChem (CID 8959407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).