methyl (2S,3S)-3-[(4R,6R,6aS)-4-[3-[(4-methoxyphenyl)methyl]-2,4-dioxopyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-methoxy-2-(prop-2-enoxycarbonylamino)propanoate

C28H35N3O11 — CID 89001644

IUPACmethyl (2S,3S)-3-[(4R,6R,6aS)-4-[3-[(4-methoxyphenyl)methyl]-2,4-dioxopyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-methoxy-2-(prop-2-enoxycarbonylamino)propanoate
SMILESC=CCOC(=O)N[C@H](C(=O)OC)[C@H](OC)[C@H]1O[C@@H](n2ccc(=O)n(Cc3ccc(OC)cc3)c2=O)C2OC(C)(C)O[C@H]21
InChIInChI=1S/C28H35N3O11/c1-7-14-39-26(34)29-19(25(33)38-6)20(37-5)21-22-23(42-28(2,3)41-22)24(40-21)30-13-12-18(32)31(27(30)35)15-16-8-10-17(36-4)11-9-16/h7-13,19-24H,1,14-15H2,2-6H3,(H,29,34)/t19-,20-,21+,22-,23?,24+/m0/s1
InChIKeyAIZVBCOTINVQAQ-OBLVTMKQSA-N
MW589.60 g/mol
LogP0.95
Rot. Bonds11

About methyl (2S,3S)-3-[(4R,6R,6aS)-4-[3-[(4-methoxyphenyl)methyl]-2,4-dioxopyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-methoxy-2-(prop-2-enoxycarbonylamino)propanoate

methyl (2S,3S)-3-[(4R,6R,6aS)-4-[3-[(4-methoxyphenyl)methyl]-2,4-dioxopyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-methoxy-2-(prop-2-enoxycarbonylamino)propanoate (PubChem CID 89001644) has the molecular formula C28H35N3O11 and a molecular weight of 589.60 g/mol. Its IUPAC name is methyl (2S,3S)-3-[(4R,6R,6aS)-4-[3-[(4-methoxyphenyl)methyl]-2,4-dioxopyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-methoxy-2-(prop-2-enoxycarbonylamino)propanoate.

Molecular Properties

Compound Namemethyl (2S,3S)-3-[(4R,6R,6aS)-4-[3-[(4-methoxyphenyl)methyl]-2,4-dioxopyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-methoxy-2-(prop-2-enoxycarbonylamino)propanoate
PubChem CID89001644
Molecular FormulaC28H35N3O11
Molecular Weight589.60 g/mol
Exact Mass589.23
IUPAC Namemethyl (2S,3S)-3-[(4R,6R,6aS)-4-[3-[(4-methoxyphenyl)methyl]-2,4-dioxopyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-methoxy-2-(prop-2-enoxycarbonylamino)propanoate
SMILESC=CCOC(=O)N[C@H](C(=O)OC)[C@H](OC)[C@H]1O[C@@H](n2ccc(=O)n(Cc3ccc(OC)cc3)c2=O)C2OC(C)(C)O[C@H]21
InChIInChI=1S/C28H35N3O11/c1-7-14-39-26(34)29-19(25(33)38-6)20(37-5)21-22-23(42-28(2,3)41-22)24(40-21)30-13-12-18(32)31(27(30)35)15-16-8-10-17(36-4)11-9-16/h7-13,19-24H,1,14-15H2,2-6H3,(H,29,34)/t19-,20-,21+,22-,23?,24+/m0/s1
InChIKeyAIZVBCOTINVQAQ-OBLVTMKQSA-N
XLogP0.95
TPSA154.78 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.60
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze methyl (2S,3S)-3-[(4R,6R,6aS)-4-[3-[(4-methoxyphenyl)methyl]-2,4-dioxopyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-methoxy-2-(prop-2-enoxycarbonylamino)propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-3-[(4R,6R,6aS)-4-[3-[(4-methoxyphenyl)methyl]-2,4-dioxopyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-methoxy-2-(prop-2-enoxycarbonylamino)propanoate?
The IUPAC name of methyl (2S,3S)-3-[(4R,6R,6aS)-4-[3-[(4-methoxyphenyl)methyl]-2,4-dioxopyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-methoxy-2-(prop-2-enoxycarbonylamino)propanoate (CID 89001644) is methyl (2S,3S)-3-[(4R,6R,6aS)-4-[3-[(4-methoxyphenyl)methyl]-2,4-dioxopyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-methoxy-2-(prop-2-enoxycarbonylamino)propanoate.
What is the SMILES notation for methyl (2S,3S)-3-[(4R,6R,6aS)-4-[3-[(4-methoxyphenyl)methyl]-2,4-dioxopyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-methoxy-2-(prop-2-enoxycarbonylamino)propanoate?
The canonical SMILES for methyl (2S,3S)-3-[(4R,6R,6aS)-4-[3-[(4-methoxyphenyl)methyl]-2,4-dioxopyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-methoxy-2-(prop-2-enoxycarbonylamino)propanoate is C=CCOC(=O)N[C@H](C(=O)OC)[C@H](OC)[C@H]1O[C@@H](n2ccc(=O)n(Cc3ccc(OC)cc3)c2=O)C2OC(C)(C)O[C@H]21.
What is the InChIKey of methyl (2S,3S)-3-[(4R,6R,6aS)-4-[3-[(4-methoxyphenyl)methyl]-2,4-dioxopyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-methoxy-2-(prop-2-enoxycarbonylamino)propanoate?
The InChIKey is AIZVBCOTINVQAQ-OBLVTMKQSA-N. The full InChI is InChI=1S/C28H35N3O11/c1-7-14-39-26(34)29-19(25(33)38-6)20(37-5)21-22-23(42-28(2,3)41-22)24(40-21)30-13-12-18(32)31(27(30)35)15-16-8-10-17(36-4)11-9-16/h7-13,19-24H,1,14-15H2,2-6H3,(H,29,34)/t19-,20-,21+,22-,23?,24+/m0/s1.
What are the key properties of methyl (2S,3S)-3-[(4R,6R,6aS)-4-[3-[(4-methoxyphenyl)methyl]-2,4-dioxopyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-methoxy-2-(prop-2-enoxycarbonylamino)propanoate?
methyl (2S,3S)-3-[(4R,6R,6aS)-4-[3-[(4-methoxyphenyl)methyl]-2,4-dioxopyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-methoxy-2-(prop-2-enoxycarbonylamino)propanoate has a molecular weight of 589.60 g/mol, XLogP of 0.95, 11 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-3-[(4R,6R,6aS)-4-[3-[(4-methoxyphenyl)methyl]-2,4-dioxopyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-methoxy-2-(prop-2-enoxycarbonylamino)propanoate is sourced from PubChem (CID 89001644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).