propan-2-yl (2S)-2-[[[(2R,4S,6S)-6-methyl-10-oxo-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C22H28N3O8P — CID 135258063

IUPACpropan-2-yl (2S)-2-[[[(2R,4S,6S)-6-methyl-10-oxo-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]methoxy-phenoxyphosphoryl]amino]propanoate
SMILESCC(C)OC(=O)[C@H](C)NP(=O)(OC[C@@H]1C[C@]2(C)Oc3nc(=O)ccn3[C@@H]2O1)Oc1ccccc1
InChIInChI=1S/C22H28N3O8P/c1-14(2)30-19(27)15(3)24-34(28,33-16-8-6-5-7-9-16)29-13-17-12-22(4)20(31-17)25-11-10-18(26)23-21(25)32-22/h5-11,14-15,17,20H,12-13H2,1-4H3,(H,24,28)/t15-,17-,20+,22-,34?/m0/s1
InChIKeyJSOOJMTYUFCJAR-GJNJVMGISA-N
MW493.45 g/mol
LogP2.82
Rot. Bonds9

About propan-2-yl (2S)-2-[[[(2R,4S,6S)-6-methyl-10-oxo-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]methoxy-phenoxyphosphoryl]amino]propanoate

propan-2-yl (2S)-2-[[[(2R,4S,6S)-6-methyl-10-oxo-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 135258063) has the molecular formula C22H28N3O8P and a molecular weight of 493.45 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[[(2R,4S,6S)-6-methyl-10-oxo-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

Compound Namepropan-2-yl (2S)-2-[[[(2R,4S,6S)-6-methyl-10-oxo-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]methoxy-phenoxyphosphoryl]amino]propanoate
PubChem CID135258063
Molecular FormulaC22H28N3O8P
Molecular Weight493.45 g/mol
Exact Mass493.16
IUPAC Namepropan-2-yl (2S)-2-[[[(2R,4S,6S)-6-methyl-10-oxo-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]methoxy-phenoxyphosphoryl]amino]propanoate
SMILESCC(C)OC(=O)[C@H](C)NP(=O)(OC[C@@H]1C[C@]2(C)Oc3nc(=O)ccn3[C@@H]2O1)Oc1ccccc1
InChIInChI=1S/C22H28N3O8P/c1-14(2)30-19(27)15(3)24-34(28,33-16-8-6-5-7-9-16)29-13-17-12-22(4)20(31-17)25-11-10-18(26)23-21(25)32-22/h5-11,14-15,17,20H,12-13H2,1-4H3,(H,24,28)/t15-,17-,20+,22-,34?/m0/s1
InChIKeyJSOOJMTYUFCJAR-GJNJVMGISA-N
XLogP2.82
TPSA127.21 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.45
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze propan-2-yl (2S)-2-[[[(2R,4S,6S)-6-methyl-10-oxo-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]methoxy-phenoxyphosphoryl]amino]propanoate with MolForge

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Related Compounds

propan-2-yl (2S)-2-[[[(2S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 90380630
propan-2-yl (2S)-2-[[[(4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-fluoro-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 144698001
propan-2-yl (2S)-2-[[[(2S,4R)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 145330845
propan-2-yl (2S)-2-[[[(2S,5R)-4-fluoro-4-methyl-5-(4-oxo-2-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 166116524
propan-2-yl (2S)-2-[[[(2S,5R)-4-fluoro-4-methyl-5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 144807348
propan-2-yl (2R)-2-[[[(2S,4R,5R)-4-fluoro-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 157300250
propan-2-yl (2S)-2-[[[(2S,4R,5R)-4-fluoro-4-methyl-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 90380629
propan-2-yl (2S)-2-[[[(2S,4R,5S)-4-fluoro-4,5-dimethyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 90380623
propan-2-yl (2S)-2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-4-fluoro-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 136630095
propan-2-yl (2R)-2-[[[(2S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 90055706
ethyl (2S)-2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluorooxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 142319611
propan-2-yl (2S)-2-[[[(2S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-fluoro-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 90380628

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-2-[[[(2R,4S,6S)-6-methyl-10-oxo-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]methoxy-phenoxyphosphoryl]amino]propanoate?
The IUPAC name of propan-2-yl (2S)-2-[[[(2R,4S,6S)-6-methyl-10-oxo-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 135258063) is propan-2-yl (2S)-2-[[[(2R,4S,6S)-6-methyl-10-oxo-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]methoxy-phenoxyphosphoryl]amino]propanoate.
What is the SMILES notation for propan-2-yl (2S)-2-[[[(2R,4S,6S)-6-methyl-10-oxo-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]methoxy-phenoxyphosphoryl]amino]propanoate?
The canonical SMILES for propan-2-yl (2S)-2-[[[(2R,4S,6S)-6-methyl-10-oxo-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]methoxy-phenoxyphosphoryl]amino]propanoate is CC(C)OC(=O)[C@H](C)NP(=O)(OC[C@@H]1C[C@]2(C)Oc3nc(=O)ccn3[C@@H]2O1)Oc1ccccc1.
What is the InChIKey of propan-2-yl (2S)-2-[[[(2R,4S,6S)-6-methyl-10-oxo-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]methoxy-phenoxyphosphoryl]amino]propanoate?
The InChIKey is JSOOJMTYUFCJAR-GJNJVMGISA-N. The full InChI is InChI=1S/C22H28N3O8P/c1-14(2)30-19(27)15(3)24-34(28,33-16-8-6-5-7-9-16)29-13-17-12-22(4)20(31-17)25-11-10-18(26)23-21(25)32-22/h5-11,14-15,17,20H,12-13H2,1-4H3,(H,24,28)/t15-,17-,20+,22-,34?/m0/s1.
What are the key properties of propan-2-yl (2S)-2-[[[(2R,4S,6S)-6-methyl-10-oxo-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]methoxy-phenoxyphosphoryl]amino]propanoate?
propan-2-yl (2S)-2-[[[(2R,4S,6S)-6-methyl-10-oxo-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 493.45 g/mol, XLogP of 2.82, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2S)-2-[[[(2R,4S,6S)-6-methyl-10-oxo-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 135258063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).