propan-2-yl (2S)-2-[[[(2R,5R)-5-[[(Z)-3-amino-2-methyl-3-oxoprop-1-enyl]amino]-2-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C23H32N3O9P — CID 142617617

IUPACpropan-2-yl (2S)-2-[[[(2R,5R)-5-[[(Z)-3-amino-2-methyl-3-oxoprop-1-enyl]amino]-2-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
SMILESC#C[C@]1(COP(=O)(N[C@@H](C)C(=O)OC(C)C)Oc2ccccc2)O[C@@H](N/C=C(/C)C(N)=O)C(O)C1O
InChIInChI=1S/C23H32N3O9P/c1-6-23(19(28)18(27)21(34-23)25-12-15(4)20(24)29)13-32-36(31,35-17-10-8-7-9-11-17)26-16(5)22(30)33-14(2)3/h1,7-12,14,16,18-19,21,25,27-28H,13H2,2-5H3,(H2,24,29)(H,26,31)/b15-12-/t16-,18?,19?,21+,23+,36?/m0/s1
InChIKeyYLJWUZMCJVYUPK-GIYDOTOMSA-N
MW525.50 g/mol
LogP0.55
Rot. Bonds12

About propan-2-yl (2S)-2-[[[(2R,5R)-5-[[(Z)-3-amino-2-methyl-3-oxoprop-1-enyl]amino]-2-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

propan-2-yl (2S)-2-[[[(2R,5R)-5-[[(Z)-3-amino-2-methyl-3-oxoprop-1-enyl]amino]-2-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 142617617) has the molecular formula C23H32N3O9P and a molecular weight of 525.50 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[[(2R,5R)-5-[[(Z)-3-amino-2-methyl-3-oxoprop-1-enyl]amino]-2-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

Compound Namepropan-2-yl (2S)-2-[[[(2R,5R)-5-[[(Z)-3-amino-2-methyl-3-oxoprop-1-enyl]amino]-2-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
PubChem CID142617617
Molecular FormulaC23H32N3O9P
Molecular Weight525.50 g/mol
Exact Mass525.19
IUPAC Namepropan-2-yl (2S)-2-[[[(2R,5R)-5-[[(Z)-3-amino-2-methyl-3-oxoprop-1-enyl]amino]-2-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
SMILESC#C[C@]1(COP(=O)(N[C@@H](C)C(=O)OC(C)C)Oc2ccccc2)O[C@@H](N/C=C(/C)C(N)=O)C(O)C1O
InChIInChI=1S/C23H32N3O9P/c1-6-23(19(28)18(27)21(34-23)25-12-15(4)20(24)29)13-32-36(31,35-17-10-8-7-9-11-17)26-16(5)22(30)33-14(2)3/h1,7-12,14,16,18-19,21,25,27-28H,13H2,2-5H3,(H2,24,29)(H,26,31)/b15-12-/t16-,18?,19?,21+,23+,36?/m0/s1
InChIKeyYLJWUZMCJVYUPK-GIYDOTOMSA-N
XLogP0.55
TPSA178.67 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.50
LogP ≤ 50.55
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

propan-2-yl (2S)-2-[[[(2R,4S,5S)-5-(2,4-diaminoimidazo[2,1-f][1,2,4]triazin-7-yl)-2-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 156627066
propan-2-yl (2S)-2-[[[(2R,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-2-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 142617646
propan-2-yl (2S)-2-[[[(2R,4S,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 156627070
propan-2-yl (2S)-2-(diphenoxyphosphorylamino)propanoate
CID 90392548
propan-2-yl (2S)-2-[[[(2R,3S,4R,5S)-2-cyano-5-(2,4-dimethoxypyrimidin-5-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 177364812
propan-2-yl 2-[[2-methylpropoxy(phenoxy)phosphoryl]amino]propanoate
CID 164823812
propan-2-yl (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 166740472
propan-2-yl (2S)-2-[[[(2S,5R)-4-ethynyl-2,4-difluoro-3-hydroxy-5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 163859272
propan-2-yl (2S)-2-[[methoxy(phenoxy)phosphoryl]amino]propanoate
CID 90055745
propan-2-yl (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(fluoromethyl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 156835808
pentan-3-yl 2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 166731663
propan-2-yl (2R)-2-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-2-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 149181452

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-2-[[[(2R,5R)-5-[[(Z)-3-amino-2-methyl-3-oxoprop-1-enyl]amino]-2-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?
The IUPAC name of propan-2-yl (2S)-2-[[[(2R,5R)-5-[[(Z)-3-amino-2-methyl-3-oxoprop-1-enyl]amino]-2-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 142617617) is propan-2-yl (2S)-2-[[[(2R,5R)-5-[[(Z)-3-amino-2-methyl-3-oxoprop-1-enyl]amino]-2-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.
What is the SMILES notation for propan-2-yl (2S)-2-[[[(2R,5R)-5-[[(Z)-3-amino-2-methyl-3-oxoprop-1-enyl]amino]-2-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?
The canonical SMILES for propan-2-yl (2S)-2-[[[(2R,5R)-5-[[(Z)-3-amino-2-methyl-3-oxoprop-1-enyl]amino]-2-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is C#C[C@]1(COP(=O)(N[C@@H](C)C(=O)OC(C)C)Oc2ccccc2)O[C@@H](N/C=C(/C)C(N)=O)C(O)C1O.
What is the InChIKey of propan-2-yl (2S)-2-[[[(2R,5R)-5-[[(Z)-3-amino-2-methyl-3-oxoprop-1-enyl]amino]-2-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?
The InChIKey is YLJWUZMCJVYUPK-GIYDOTOMSA-N. The full InChI is InChI=1S/C23H32N3O9P/c1-6-23(19(28)18(27)21(34-23)25-12-15(4)20(24)29)13-32-36(31,35-17-10-8-7-9-11-17)26-16(5)22(30)33-14(2)3/h1,7-12,14,16,18-19,21,25,27-28H,13H2,2-5H3,(H2,24,29)(H,26,31)/b15-12-/t16-,18?,19?,21+,23+,36?/m0/s1.
What are the key properties of propan-2-yl (2S)-2-[[[(2R,5R)-5-[[(Z)-3-amino-2-methyl-3-oxoprop-1-enyl]amino]-2-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?
propan-2-yl (2S)-2-[[[(2R,5R)-5-[[(Z)-3-amino-2-methyl-3-oxoprop-1-enyl]amino]-2-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 525.50 g/mol, XLogP of 0.55, 12 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2S)-2-[[[(2R,5R)-5-[[(Z)-3-amino-2-methyl-3-oxoprop-1-enyl]amino]-2-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 142617617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).