[(3S)-oxolan-3-yl] (2S)-3-[4-[[(E)-5-hydroxy-4-methylpent-3-enyl]-[[(2S)-1-oxo-1-pentan-3-yloxypropan-2-yl]amino]phosphoryl]oxyphenyl]-2-(3-phenylpropylamino)propanoate

C36H53N2O8P — CID 171836038

IUPAC[(3S)-oxolan-3-yl] (2S)-3-[4-[[(E)-5-hydroxy-4-methylpent-3-enyl]-[[(2S)-1-oxo-1-pentan-3-yloxypropan-2-yl]amino]phosphoryl]oxyphenyl]-2-(3-phenylpropylamino)propanoate
SMILESCCC(CC)OC(=O)[C@H](C)NP(=O)(CC/C=C(\C)CO)Oc1ccc(C[C@H](NCCCc2ccccc2)C(=O)O[C@H]2CCOC2)cc1
InChIInChI=1S/C36H53N2O8P/c1-5-31(6-2)44-35(40)28(4)38-47(42,23-11-12-27(3)25-39)46-32-18-16-30(17-19-32)24-34(36(41)45-33-20-22-43-26-33)37-21-10-15-29-13-8-7-9-14-29/h7-9,12-14,16-19,28,31,33-34,37,39H,5-6,10-11,15,20-26H2,1-4H3,(H,38,42)/b27-12+/t28-,33-,34-,47?/m0/s1
InChIKeyFHRNUGWAXTXJRM-CPARBFMQSA-N
MW672.80 g/mol
LogP5.76
Rot. Bonds21

About [(3S)-oxolan-3-yl] (2S)-3-[4-[[(E)-5-hydroxy-4-methylpent-3-enyl]-[[(2S)-1-oxo-1-pentan-3-yloxypropan-2-yl]amino]phosphoryl]oxyphenyl]-2-(3-phenylpropylamino)propanoate

[(3S)-oxolan-3-yl] (2S)-3-[4-[[(E)-5-hydroxy-4-methylpent-3-enyl]-[[(2S)-1-oxo-1-pentan-3-yloxypropan-2-yl]amino]phosphoryl]oxyphenyl]-2-(3-phenylpropylamino)propanoate (PubChem CID 171836038) has the molecular formula C36H53N2O8P and a molecular weight of 672.80 g/mol. Its IUPAC name is [(3S)-oxolan-3-yl] (2S)-3-[4-[[(E)-5-hydroxy-4-methylpent-3-enyl]-[[(2S)-1-oxo-1-pentan-3-yloxypropan-2-yl]amino]phosphoryl]oxyphenyl]-2-(3-phenylpropylamino)propanoate.

Molecular Properties

Compound Name[(3S)-oxolan-3-yl] (2S)-3-[4-[[(E)-5-hydroxy-4-methylpent-3-enyl]-[[(2S)-1-oxo-1-pentan-3-yloxypropan-2-yl]amino]phosphoryl]oxyphenyl]-2-(3-phenylpropylamino)propanoate
PubChem CID171836038
Molecular FormulaC36H53N2O8P
Molecular Weight672.80 g/mol
Exact Mass672.35
IUPAC Name[(3S)-oxolan-3-yl] (2S)-3-[4-[[(E)-5-hydroxy-4-methylpent-3-enyl]-[[(2S)-1-oxo-1-pentan-3-yloxypropan-2-yl]amino]phosphoryl]oxyphenyl]-2-(3-phenylpropylamino)propanoate
SMILESCCC(CC)OC(=O)[C@H](C)NP(=O)(CC/C=C(\C)CO)Oc1ccc(C[C@H](NCCCc2ccccc2)C(=O)O[C@H]2CCOC2)cc1
InChIInChI=1S/C36H53N2O8P/c1-5-31(6-2)44-35(40)28(4)38-47(42,23-11-12-27(3)25-39)46-32-18-16-30(17-19-32)24-34(36(41)45-33-20-22-43-26-33)37-21-10-15-29-13-8-7-9-14-29/h7-9,12-14,16-19,28,31,33-34,37,39H,5-6,10-11,15,20-26H2,1-4H3,(H,38,42)/b27-12+/t28-,33-,34-,47?/m0/s1
InChIKeyFHRNUGWAXTXJRM-CPARBFMQSA-N
XLogP5.76
TPSA132.42 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds21
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.80
LogP ≤ 55.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

benzyl (2S)-2-[[[(E)-5-hydroxy-4-methylpent-3-enyl]-phenoxyphosphoryl]amino]propanoate
CID 153387978
(2S)-2-[[[(E)-5-hydroxy-4-methylpent-3-enyl]-(4-iodophenoxy)phosphoryl]amino]propanoic acid
CID 171775227
benzyl 2-[[4-methylpent-3-enyl-(4-methylphenoxy)phosphoryl]amino]propanoate;ethane
CID 166454062
cyclohexyl (2S)-2-[[ethyl(phenoxy)phosphoryl]amino]propanoate
CID 170067038
methyl (2S)-2-[[(3S)-oxolan-3-yl]oxycarbonylamino]-3-phenylpropanoate
CID 11346891
(3S)-3-[3-(4-ethoxyphenyl)propylamino]-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CID 12011940
propan-2-yl 2-[[ethyl(phenoxy)phosphoryl]amino]propanoate
CID 123570379
[(3S)-oxolan-3-yl] N-[(2S)-4-chloro-3-oxo-1-phenylbutan-2-yl]carbamate
CID 11426934
pentan-3-yl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]-3-phenylpropanoate
CID 147580688
(2S)-2-amino-N-[3-(oxolan-3-yloxy)propyl]-3-phenylpropanamide;hydrochloride
CID 119340221
cyclopentyl (2R)-3-[4-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]oxyphenyl]-2-(phenylmethoxycarbonylamino)propanoate
CID 164612598
(2S)-2-(5-phenylpentylamino)propanoic acid
CID 70498389

Frequently Asked Questions

What is the IUPAC name of [(3S)-oxolan-3-yl] (2S)-3-[4-[[(E)-5-hydroxy-4-methylpent-3-enyl]-[[(2S)-1-oxo-1-pentan-3-yloxypropan-2-yl]amino]phosphoryl]oxyphenyl]-2-(3-phenylpropylamino)propanoate?
The IUPAC name of [(3S)-oxolan-3-yl] (2S)-3-[4-[[(E)-5-hydroxy-4-methylpent-3-enyl]-[[(2S)-1-oxo-1-pentan-3-yloxypropan-2-yl]amino]phosphoryl]oxyphenyl]-2-(3-phenylpropylamino)propanoate (CID 171836038) is [(3S)-oxolan-3-yl] (2S)-3-[4-[[(E)-5-hydroxy-4-methylpent-3-enyl]-[[(2S)-1-oxo-1-pentan-3-yloxypropan-2-yl]amino]phosphoryl]oxyphenyl]-2-(3-phenylpropylamino)propanoate.
What is the SMILES notation for [(3S)-oxolan-3-yl] (2S)-3-[4-[[(E)-5-hydroxy-4-methylpent-3-enyl]-[[(2S)-1-oxo-1-pentan-3-yloxypropan-2-yl]amino]phosphoryl]oxyphenyl]-2-(3-phenylpropylamino)propanoate?
The canonical SMILES for [(3S)-oxolan-3-yl] (2S)-3-[4-[[(E)-5-hydroxy-4-methylpent-3-enyl]-[[(2S)-1-oxo-1-pentan-3-yloxypropan-2-yl]amino]phosphoryl]oxyphenyl]-2-(3-phenylpropylamino)propanoate is CCC(CC)OC(=O)[C@H](C)NP(=O)(CC/C=C(\C)CO)Oc1ccc(C[C@H](NCCCc2ccccc2)C(=O)O[C@H]2CCOC2)cc1.
What is the InChIKey of [(3S)-oxolan-3-yl] (2S)-3-[4-[[(E)-5-hydroxy-4-methylpent-3-enyl]-[[(2S)-1-oxo-1-pentan-3-yloxypropan-2-yl]amino]phosphoryl]oxyphenyl]-2-(3-phenylpropylamino)propanoate?
The InChIKey is FHRNUGWAXTXJRM-CPARBFMQSA-N. The full InChI is InChI=1S/C36H53N2O8P/c1-5-31(6-2)44-35(40)28(4)38-47(42,23-11-12-27(3)25-39)46-32-18-16-30(17-19-32)24-34(36(41)45-33-20-22-43-26-33)37-21-10-15-29-13-8-7-9-14-29/h7-9,12-14,16-19,28,31,33-34,37,39H,5-6,10-11,15,20-26H2,1-4H3,(H,38,42)/b27-12+/t28-,33-,34-,47?/m0/s1.
What are the key properties of [(3S)-oxolan-3-yl] (2S)-3-[4-[[(E)-5-hydroxy-4-methylpent-3-enyl]-[[(2S)-1-oxo-1-pentan-3-yloxypropan-2-yl]amino]phosphoryl]oxyphenyl]-2-(3-phenylpropylamino)propanoate?
[(3S)-oxolan-3-yl] (2S)-3-[4-[[(E)-5-hydroxy-4-methylpent-3-enyl]-[[(2S)-1-oxo-1-pentan-3-yloxypropan-2-yl]amino]phosphoryl]oxyphenyl]-2-(3-phenylpropylamino)propanoate has a molecular weight of 672.80 g/mol, XLogP of 5.76, 21 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-oxolan-3-yl] (2S)-3-[4-[[(E)-5-hydroxy-4-methylpent-3-enyl]-[[(2S)-1-oxo-1-pentan-3-yloxypropan-2-yl]amino]phosphoryl]oxyphenyl]-2-(3-phenylpropylamino)propanoate is sourced from PubChem (CID 171836038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).