[(2S,3S,5R)-3-(dimethylamino)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl (2S)-2-[(2-methylpropan-2-yl)oxyamino]-3-phenylpropanoate

C25H36N4O6 — CID 46933909

IUPAC[(2S,3S,5R)-3-(dimethylamino)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl (2S)-2-[(2-methylpropan-2-yl)oxyamino]-3-phenylpropanoate
SMILESCc1cn([C@H]2C[C@H](N(C)C)[C@@H](COC(=O)[C@H](Cc3ccccc3)NOC(C)(C)C)O2)c(=O)[nH]c1=O
InChIInChI=1S/C25H36N4O6/c1-16-14-29(24(32)26-22(16)30)21-13-19(28(5)6)20(34-21)15-33-23(31)18(27-35-25(2,3)4)12-17-10-8-7-9-11-17/h7-11,14,18-21,27H,12-13,15H2,1-6H3,(H,26,30,32)/t18-,19-,20+,21+/m0/s1
InChIKeyKWNLPOIWUZJBKR-UWHLTILDSA-N
MW488.59 g/mol
LogP1.54
Rot. Bonds9

About [(2S,3S,5R)-3-(dimethylamino)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl (2S)-2-[(2-methylpropan-2-yl)oxyamino]-3-phenylpropanoate

[(2S,3S,5R)-3-(dimethylamino)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl (2S)-2-[(2-methylpropan-2-yl)oxyamino]-3-phenylpropanoate (PubChem CID 46933909) has the molecular formula C25H36N4O6 and a molecular weight of 488.59 g/mol. Its IUPAC name is [(2S,3S,5R)-3-(dimethylamino)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl (2S)-2-[(2-methylpropan-2-yl)oxyamino]-3-phenylpropanoate.

Molecular Properties

Compound Name[(2S,3S,5R)-3-(dimethylamino)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl (2S)-2-[(2-methylpropan-2-yl)oxyamino]-3-phenylpropanoate
PubChem CID46933909
Molecular FormulaC25H36N4O6
Molecular Weight488.59 g/mol
Exact Mass488.26
IUPAC Name[(2S,3S,5R)-3-(dimethylamino)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl (2S)-2-[(2-methylpropan-2-yl)oxyamino]-3-phenylpropanoate
SMILESCc1cn([C@H]2C[C@H](N(C)C)[C@@H](COC(=O)[C@H](Cc3ccccc3)NOC(C)(C)C)O2)c(=O)[nH]c1=O
InChIInChI=1S/C25H36N4O6/c1-16-14-29(24(32)26-22(16)30)21-13-19(28(5)6)20(34-21)15-33-23(31)18(27-35-25(2,3)4)12-17-10-8-7-9-11-17/h7-11,14,18-21,27H,12-13,15H2,1-6H3,(H,26,30,32)/t18-,19-,20+,21+/m0/s1
InChIKeyKWNLPOIWUZJBKR-UWHLTILDSA-N
XLogP1.54
TPSA114.89 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.59
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(2R,3S,5R)-3-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 10882581
methyl (2S)-2-[[(E)-3-[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]prop-2-enoyl]amino]-3-phenylpropanoate
CID 51360169
1-[(2R,4S,5R)-5-(benzhydryloxymethyl)-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 22877790
1-[(2R,4S,5R)-5-(1-hydrazinyl-3-phenylpropan-2-yl)-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 18658253
[3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 14188749
1-[(2R,4R,5R)-4-hydroxy-5-(trityloxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 11755083
1-[(2R,4S,5R)-4-hydroxy-5-(trityloxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 514178
methyl (2S,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-3-carboxylate
CID 11369613
ethyl (2S)-2-[[[(2R,3S,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-3-phenylpropanoate
CID 134152322
1-O-tert-butyl 5-O-[[(2R,3S,5R)-3-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanedioate
CID 57341293
[(2R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate
CID 57137294
[(2R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2-aminoacetate
CID 90424481

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,5R)-3-(dimethylamino)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl (2S)-2-[(2-methylpropan-2-yl)oxyamino]-3-phenylpropanoate?
The IUPAC name of [(2S,3S,5R)-3-(dimethylamino)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl (2S)-2-[(2-methylpropan-2-yl)oxyamino]-3-phenylpropanoate (CID 46933909) is [(2S,3S,5R)-3-(dimethylamino)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl (2S)-2-[(2-methylpropan-2-yl)oxyamino]-3-phenylpropanoate.
What is the SMILES notation for [(2S,3S,5R)-3-(dimethylamino)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl (2S)-2-[(2-methylpropan-2-yl)oxyamino]-3-phenylpropanoate?
The canonical SMILES for [(2S,3S,5R)-3-(dimethylamino)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl (2S)-2-[(2-methylpropan-2-yl)oxyamino]-3-phenylpropanoate is Cc1cn([C@H]2C[C@H](N(C)C)[C@@H](COC(=O)[C@H](Cc3ccccc3)NOC(C)(C)C)O2)c(=O)[nH]c1=O.
What is the InChIKey of [(2S,3S,5R)-3-(dimethylamino)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl (2S)-2-[(2-methylpropan-2-yl)oxyamino]-3-phenylpropanoate?
The InChIKey is KWNLPOIWUZJBKR-UWHLTILDSA-N. The full InChI is InChI=1S/C25H36N4O6/c1-16-14-29(24(32)26-22(16)30)21-13-19(28(5)6)20(34-21)15-33-23(31)18(27-35-25(2,3)4)12-17-10-8-7-9-11-17/h7-11,14,18-21,27H,12-13,15H2,1-6H3,(H,26,30,32)/t18-,19-,20+,21+/m0/s1.
What are the key properties of [(2S,3S,5R)-3-(dimethylamino)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl (2S)-2-[(2-methylpropan-2-yl)oxyamino]-3-phenylpropanoate?
[(2S,3S,5R)-3-(dimethylamino)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl (2S)-2-[(2-methylpropan-2-yl)oxyamino]-3-phenylpropanoate has a molecular weight of 488.59 g/mol, XLogP of 1.54, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,5R)-3-(dimethylamino)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl (2S)-2-[(2-methylpropan-2-yl)oxyamino]-3-phenylpropanoate is sourced from PubChem (CID 46933909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).