(2S,3S)-2-amino-4-diethoxyphosphoryl-1-[(1R,5R,7S)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-4,4-difluoro-3-methylbutan-1-one

C19H33F2N2O6PS — CID 10743534

IUPAC(2S,3S)-2-amino-4-diethoxyphosphoryl-1-[(1R,5R,7S)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-4,4-difluoro-3-methylbutan-1-one
SMILESCCOP(=O)(OCC)C(F)(F)[C@@H](C)[C@H](N)C(=O)N1[C@@H]2C[C@@H]3CC[C@@]2(CS1(=O)=O)C3(C)C
InChIInChI=1S/C19H33F2N2O6PS/c1-6-28-30(25,29-7-2)19(20,21)12(3)15(22)16(24)23-14-10-13-8-9-18(14,17(13,4)5)11-31(23,26)27/h12-15H,6-11,22H2,1-5H3/t12-,13-,14+,15-,18-/m0/s1
InChIKeyMAYDCPMCAOCBLZ-GLRLOKQVSA-N
MW486.52 g/mol
LogP3.18
Rot. Bonds8

About (2S,3S)-2-amino-4-diethoxyphosphoryl-1-[(1R,5R,7S)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-4,4-difluoro-3-methylbutan-1-one

(2S,3S)-2-amino-4-diethoxyphosphoryl-1-[(1R,5R,7S)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-4,4-difluoro-3-methylbutan-1-one (PubChem CID 10743534) has the molecular formula C19H33F2N2O6PS and a molecular weight of 486.52 g/mol. Its IUPAC name is (2S,3S)-2-amino-4-diethoxyphosphoryl-1-[(1R,5R,7S)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-4,4-difluoro-3-methylbutan-1-one.

Molecular Properties

Compound Name(2S,3S)-2-amino-4-diethoxyphosphoryl-1-[(1R,5R,7S)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-4,4-difluoro-3-methylbutan-1-one
PubChem CID10743534
Molecular FormulaC19H33F2N2O6PS
Molecular Weight486.52 g/mol
Exact Mass486.18
IUPAC Name(2S,3S)-2-amino-4-diethoxyphosphoryl-1-[(1R,5R,7S)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-4,4-difluoro-3-methylbutan-1-one
SMILESCCOP(=O)(OCC)C(F)(F)[C@@H](C)[C@H](N)C(=O)N1[C@@H]2C[C@@H]3CC[C@@]2(CS1(=O)=O)C3(C)C
InChIInChI=1S/C19H33F2N2O6PS/c1-6-28-30(25,29-7-2)19(20,21)12(3)15(22)16(24)23-14-10-13-8-9-18(14,17(13,4)5)11-31(23,26)27/h12-15H,6-11,22H2,1-5H3/t12-,13-,14+,15-,18-/m0/s1
InChIKeyMAYDCPMCAOCBLZ-GLRLOKQVSA-N
XLogP3.18
TPSA116.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.52
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze (2S,3S)-2-amino-4-diethoxyphosphoryl-1-[(1R,5R,7S)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-4,4-difluoro-3-methylbutan-1-one with MolForge

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Related Compounds

(2S,3R)-2-bromo-4-diethoxyphosphoryl-1-[(1R,5R,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-4,4-difluoro-3-methylbutan-1-one
CID 10840403
(3S)-4-diethoxyphosphoryl-1-[(1S,5S,7R)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-4,4-difluoro-3-methylbutan-1-one
CID 10576357
(3R)-4-diethoxyphosphoryl-1-[(1S,5S,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-4,4-difluoro-3-methylbutan-1-one
CID 10528389
(Z)-4-diethoxyphosphoryl-1-[(1S,5S,7R)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-4,4-difluoro-3-methylbut-2-en-1-one
CID 10672015
(2R)-2-amino-1-(10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-4-fluorobutan-1-one
CID 59001010
(2S)-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-hydroxy-2-methoxyethanone
CID 11088001
(2S)-1-(10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-2,6-dimethylheptan-1-one
CID 135055244
1-[(1R,5R,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]propan-1-one
CID 24879638
(3S)-1-[(1R,5S,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-hydroxypentan-1-one
CID 102091390
(3S)-4,4,4-trichloro-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-methylbutan-1-one
CID 11047713
1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-methylbutan-1-one
CID 139077367
(3R)-3-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl]heptane-2,6-dione
CID 11199506

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-amino-4-diethoxyphosphoryl-1-[(1R,5R,7S)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-4,4-difluoro-3-methylbutan-1-one?
The IUPAC name of (2S,3S)-2-amino-4-diethoxyphosphoryl-1-[(1R,5R,7S)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-4,4-difluoro-3-methylbutan-1-one (CID 10743534) is (2S,3S)-2-amino-4-diethoxyphosphoryl-1-[(1R,5R,7S)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-4,4-difluoro-3-methylbutan-1-one.
What is the SMILES notation for (2S,3S)-2-amino-4-diethoxyphosphoryl-1-[(1R,5R,7S)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-4,4-difluoro-3-methylbutan-1-one?
The canonical SMILES for (2S,3S)-2-amino-4-diethoxyphosphoryl-1-[(1R,5R,7S)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-4,4-difluoro-3-methylbutan-1-one is CCOP(=O)(OCC)C(F)(F)[C@@H](C)[C@H](N)C(=O)N1[C@@H]2C[C@@H]3CC[C@@]2(CS1(=O)=O)C3(C)C.
What is the InChIKey of (2S,3S)-2-amino-4-diethoxyphosphoryl-1-[(1R,5R,7S)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-4,4-difluoro-3-methylbutan-1-one?
The InChIKey is MAYDCPMCAOCBLZ-GLRLOKQVSA-N. The full InChI is InChI=1S/C19H33F2N2O6PS/c1-6-28-30(25,29-7-2)19(20,21)12(3)15(22)16(24)23-14-10-13-8-9-18(14,17(13,4)5)11-31(23,26)27/h12-15H,6-11,22H2,1-5H3/t12-,13-,14+,15-,18-/m0/s1.
What are the key properties of (2S,3S)-2-amino-4-diethoxyphosphoryl-1-[(1R,5R,7S)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-4,4-difluoro-3-methylbutan-1-one?
(2S,3S)-2-amino-4-diethoxyphosphoryl-1-[(1R,5R,7S)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-4,4-difluoro-3-methylbutan-1-one has a molecular weight of 486.52 g/mol, XLogP of 3.18, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-amino-4-diethoxyphosphoryl-1-[(1R,5R,7S)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-4,4-difluoro-3-methylbutan-1-one is sourced from PubChem (CID 10743534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).