propan-2-yl (2S)-2-[[[(5R)-5-ethynyl-2-[[(Z)-3-formamido-2-methyl-3-oxoprop-1-enyl]-methylamino]-2H-furan-5-yl]methoxy-phenoxyphosphoryl]amino]-3-phenylpropanoate

C31H36N3O8P — CID 169257071

IUPACpropan-2-yl (2S)-2-[[[(5R)-5-ethynyl-2-[[(Z)-3-formamido-2-methyl-3-oxoprop-1-enyl]-methylamino]-2H-furan-5-yl]methoxy-phenoxyphosphoryl]amino]-3-phenylpropanoate
SMILESC#C[C@@]1(COP(=O)(N[C@@H](Cc2ccccc2)C(=O)OC(C)C)Oc2ccccc2)C=CC(N(C)/C=C(/C)C(=O)NC=O)O1
InChIInChI=1S/C31H36N3O8P/c1-6-31(18-17-28(41-31)34(5)20-24(4)29(36)32-22-35)21-39-43(38,42-26-15-11-8-12-16-26)33-27(30(37)40-23(2)3)19-25-13-9-7-10-14-25/h1,7-18,20,22-23,27-28H,19,21H2,2-5H3,(H,33,38)(H,32,35,36)/b24-20-/t27-,28?,31-,43?/m0/s1
InChIKeySYWIBAADLRMOOZ-WOABMJQJSA-N
MW609.62 g/mol
LogP3.74
Rot. Bonds15

About propan-2-yl (2S)-2-[[[(5R)-5-ethynyl-2-[[(Z)-3-formamido-2-methyl-3-oxoprop-1-enyl]-methylamino]-2H-furan-5-yl]methoxy-phenoxyphosphoryl]amino]-3-phenylpropanoate

propan-2-yl (2S)-2-[[[(5R)-5-ethynyl-2-[[(Z)-3-formamido-2-methyl-3-oxoprop-1-enyl]-methylamino]-2H-furan-5-yl]methoxy-phenoxyphosphoryl]amino]-3-phenylpropanoate (PubChem CID 169257071) has the molecular formula C31H36N3O8P and a molecular weight of 609.62 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[[(5R)-5-ethynyl-2-[[(Z)-3-formamido-2-methyl-3-oxoprop-1-enyl]-methylamino]-2H-furan-5-yl]methoxy-phenoxyphosphoryl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namepropan-2-yl (2S)-2-[[[(5R)-5-ethynyl-2-[[(Z)-3-formamido-2-methyl-3-oxoprop-1-enyl]-methylamino]-2H-furan-5-yl]methoxy-phenoxyphosphoryl]amino]-3-phenylpropanoate
PubChem CID169257071
Molecular FormulaC31H36N3O8P
Molecular Weight609.62 g/mol
Exact Mass609.22
IUPAC Namepropan-2-yl (2S)-2-[[[(5R)-5-ethynyl-2-[[(Z)-3-formamido-2-methyl-3-oxoprop-1-enyl]-methylamino]-2H-furan-5-yl]methoxy-phenoxyphosphoryl]amino]-3-phenylpropanoate
SMILESC#C[C@@]1(COP(=O)(N[C@@H](Cc2ccccc2)C(=O)OC(C)C)Oc2ccccc2)C=CC(N(C)/C=C(/C)C(=O)NC=O)O1
InChIInChI=1S/C31H36N3O8P/c1-6-31(18-17-28(41-31)34(5)20-24(4)29(36)32-22-35)21-39-43(38,42-26-15-11-8-12-16-26)33-27(30(37)40-23(2)3)19-25-13-9-7-10-14-25/h1,7-18,20,22-23,27-28H,19,21H2,2-5H3,(H,33,38)(H,32,35,36)/b24-20-/t27-,28?,31-,43?/m0/s1
InChIKeySYWIBAADLRMOOZ-WOABMJQJSA-N
XLogP3.74
TPSA132.50 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.62
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

benzyl (2S)-2-[[[(2R,5R)-5-ethynyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-2H-furan-5-yl]methoxy-phenoxyphosphoryl]amino]-3-phenylpropanoate
CID 177261315
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
ethane;propan-2-yl (2S)-2-[[methylamino(phenoxy)phosphoryl]amino]-3-phenylpropanoate
CID 169219377
methyl (2S)-2-[[[(2R,5R)-5-ethynyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-2H-furan-5-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 177261345
methyl (2S)-2-[[[(2R,5R)-5-ethynyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-2H-furan-5-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 170368499
[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-2-[[[(1-oxo-3-phenyl-1-propan-2-yloxypropan-2-yl)amino]-phenoxyphosphoryl]oxymethyl]oxolan-3-yl] tetradecanoate
CID 174200179
propan-2-yl 2-(chloroamino)-3-phenylpropanoate
CID 174436263
benzyl (2S)-2-[[[(2R,5S)-5-methyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-2H-furan-5-yl]methoxy-phenoxyphosphoryl]amino]-3-phenylpropanoate
CID 169257096
heptan-4-yl 2-[[[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-phenylpropanoate
CID 174205224
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
benzyl (2S)-2-[[(4-bromophenoxy)-(4-methylphenoxy)phosphoryl]amino]-3-phenylpropanoate
CID 147334956
propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-[6-(dimethylamino)-2-methylpurin-9-yl]-4-ethynyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 158064649

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-2-[[[(5R)-5-ethynyl-2-[[(Z)-3-formamido-2-methyl-3-oxoprop-1-enyl]-methylamino]-2H-furan-5-yl]methoxy-phenoxyphosphoryl]amino]-3-phenylpropanoate?
The IUPAC name of propan-2-yl (2S)-2-[[[(5R)-5-ethynyl-2-[[(Z)-3-formamido-2-methyl-3-oxoprop-1-enyl]-methylamino]-2H-furan-5-yl]methoxy-phenoxyphosphoryl]amino]-3-phenylpropanoate (CID 169257071) is propan-2-yl (2S)-2-[[[(5R)-5-ethynyl-2-[[(Z)-3-formamido-2-methyl-3-oxoprop-1-enyl]-methylamino]-2H-furan-5-yl]methoxy-phenoxyphosphoryl]amino]-3-phenylpropanoate.
What is the SMILES notation for propan-2-yl (2S)-2-[[[(5R)-5-ethynyl-2-[[(Z)-3-formamido-2-methyl-3-oxoprop-1-enyl]-methylamino]-2H-furan-5-yl]methoxy-phenoxyphosphoryl]amino]-3-phenylpropanoate?
The canonical SMILES for propan-2-yl (2S)-2-[[[(5R)-5-ethynyl-2-[[(Z)-3-formamido-2-methyl-3-oxoprop-1-enyl]-methylamino]-2H-furan-5-yl]methoxy-phenoxyphosphoryl]amino]-3-phenylpropanoate is C#C[C@@]1(COP(=O)(N[C@@H](Cc2ccccc2)C(=O)OC(C)C)Oc2ccccc2)C=CC(N(C)/C=C(/C)C(=O)NC=O)O1.
What is the InChIKey of propan-2-yl (2S)-2-[[[(5R)-5-ethynyl-2-[[(Z)-3-formamido-2-methyl-3-oxoprop-1-enyl]-methylamino]-2H-furan-5-yl]methoxy-phenoxyphosphoryl]amino]-3-phenylpropanoate?
The InChIKey is SYWIBAADLRMOOZ-WOABMJQJSA-N. The full InChI is InChI=1S/C31H36N3O8P/c1-6-31(18-17-28(41-31)34(5)20-24(4)29(36)32-22-35)21-39-43(38,42-26-15-11-8-12-16-26)33-27(30(37)40-23(2)3)19-25-13-9-7-10-14-25/h1,7-18,20,22-23,27-28H,19,21H2,2-5H3,(H,33,38)(H,32,35,36)/b24-20-/t27-,28?,31-,43?/m0/s1.
What are the key properties of propan-2-yl (2S)-2-[[[(5R)-5-ethynyl-2-[[(Z)-3-formamido-2-methyl-3-oxoprop-1-enyl]-methylamino]-2H-furan-5-yl]methoxy-phenoxyphosphoryl]amino]-3-phenylpropanoate?
propan-2-yl (2S)-2-[[[(5R)-5-ethynyl-2-[[(Z)-3-formamido-2-methyl-3-oxoprop-1-enyl]-methylamino]-2H-furan-5-yl]methoxy-phenoxyphosphoryl]amino]-3-phenylpropanoate has a molecular weight of 609.62 g/mol, XLogP of 3.74, 15 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2S)-2-[[[(5R)-5-ethynyl-2-[[(Z)-3-formamido-2-methyl-3-oxoprop-1-enyl]-methylamino]-2H-furan-5-yl]methoxy-phenoxyphosphoryl]amino]-3-phenylpropanoate is sourced from PubChem (CID 169257071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).