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

C22H25N3O7 — CID 51360169

IUPACmethyl (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
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)/C=C/[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1O
InChIInChI=1S/C22H25N3O7/c1-13-12-25(22(30)24-20(13)28)19-11-16(26)17(32-19)8-9-18(27)23-15(21(29)31-2)10-14-6-4-3-5-7-14/h3-9,12,15-17,19,26H,10-11H2,1-2H3,(H,23,27)(H,24,28,30)/b9-8+/t15-,16-,17+,19+/m0/s1
InChIKeyMNZAKHHAOVFNJV-IASRGMOCSA-N
MW443.46 g/mol
LogP-0.05
Rot. Bonds7

About 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

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 (PubChem CID 51360169) has the molecular formula C22H25N3O7 and a molecular weight of 443.46 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID51360169
Molecular FormulaC22H25N3O7
Molecular Weight443.46 g/mol
Exact Mass443.17
IUPAC Namemethyl (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
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)/C=C/[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1O
InChIInChI=1S/C22H25N3O7/c1-13-12-25(22(30)24-20(13)28)19-11-16(26)17(32-19)8-9-18(27)23-15(21(29)31-2)10-14-6-4-3-5-7-14/h3-9,12,15-17,19,26H,10-11H2,1-2H3,(H,23,27)(H,24,28,30)/b9-8+/t15-,16-,17+,19+/m0/s1
InChIKeyMNZAKHHAOVFNJV-IASRGMOCSA-N
XLogP-0.05
TPSA139.72 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.46
LogP ≤ 5-0.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

1-[(2R,4S,5R)-4-hydroxy-5-[(E)-3-oxo-3-phenylprop-1-enyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 11046124
1-[(2R,4S,5R)-5-(1-hydrazinyl-3-phenylpropan-2-yl)-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 18658253
[(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
methyl (2S)-2-[3-[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]propanoylamino]-4-methylpentanoate
CID 51360185
CID 71431485
CID 71431485
1-[(2R,4S,5S)-5-(aminomethyl)-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 7272011
[(2R,3S,5R)-3-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 10882581
methyl 2-[[[3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 20662332
1-[(2R,4S,5R)-5-(benzhydryloxymethyl)-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 22877790
1-[(2R,4S,5S)-5-[dimethoxy(tritylsulfanyl)methyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 54365233
methyl (2S,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-3-carboxylate
CID 11369613
methyl (2S)-2-[(3R,5S)-2-benzyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,2-oxazolidin-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 10504693

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)[C@H](Cc1ccccc1)NC(=O)/C=C/[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1O.
What is the InChIKey of 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?
The InChIKey is MNZAKHHAOVFNJV-IASRGMOCSA-N. The full InChI is InChI=1S/C22H25N3O7/c1-13-12-25(22(30)24-20(13)28)19-11-16(26)17(32-19)8-9-18(27)23-15(21(29)31-2)10-14-6-4-3-5-7-14/h3-9,12,15-17,19,26H,10-11H2,1-2H3,(H,23,27)(H,24,28,30)/b9-8+/t15-,16-,17+,19+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 443.46 g/mol, XLogP of -0.05, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 51360169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).