methyl (2S)-3-(3,4-dihydroxyphenyl)-2-[[(E)-3-[2-(3,4-dimethoxyphenyl)-7-methoxy-1-benzofuran-4-yl]prop-2-enoyl]amino]propanoate

C30H29NO9 — CID 130301154

IUPACmethyl (2S)-3-(3,4-dihydroxyphenyl)-2-[[(E)-3-[2-(3,4-dimethoxyphenyl)-7-methoxy-1-benzofuran-4-yl]prop-2-enoyl]amino]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(O)c(O)c1)NC(=O)/C=C/c1ccc(OC)c2oc(-c3ccc(OC)c(OC)c3)cc12
InChIInChI=1S/C30H29NO9/c1-36-24-10-7-19(15-27(24)38-3)26-16-20-18(6-11-25(37-2)29(20)40-26)8-12-28(34)31-21(30(35)39-4)13-17-5-9-22(32)23(33)14-17/h5-12,14-16,21,32-33H,13H2,1-4H3,(H,31,34)/b12-8+/t21-/m0/s1
InChIKeyHRNBIHVCAQTNEY-HSRJRILOSA-N
MW547.56 g/mol
LogP4.45
Rot. Bonds10

About methyl (2S)-3-(3,4-dihydroxyphenyl)-2-[[(E)-3-[2-(3,4-dimethoxyphenyl)-7-methoxy-1-benzofuran-4-yl]prop-2-enoyl]amino]propanoate

methyl (2S)-3-(3,4-dihydroxyphenyl)-2-[[(E)-3-[2-(3,4-dimethoxyphenyl)-7-methoxy-1-benzofuran-4-yl]prop-2-enoyl]amino]propanoate (PubChem CID 130301154) has the molecular formula C30H29NO9 and a molecular weight of 547.56 g/mol. Its IUPAC name is methyl (2S)-3-(3,4-dihydroxyphenyl)-2-[[(E)-3-[2-(3,4-dimethoxyphenyl)-7-methoxy-1-benzofuran-4-yl]prop-2-enoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-(3,4-dihydroxyphenyl)-2-[[(E)-3-[2-(3,4-dimethoxyphenyl)-7-methoxy-1-benzofuran-4-yl]prop-2-enoyl]amino]propanoate
PubChem CID130301154
Molecular FormulaC30H29NO9
Molecular Weight547.56 g/mol
Exact Mass547.18
IUPAC Namemethyl (2S)-3-(3,4-dihydroxyphenyl)-2-[[(E)-3-[2-(3,4-dimethoxyphenyl)-7-methoxy-1-benzofuran-4-yl]prop-2-enoyl]amino]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(O)c(O)c1)NC(=O)/C=C/c1ccc(OC)c2oc(-c3ccc(OC)c(OC)c3)cc12
InChIInChI=1S/C30H29NO9/c1-36-24-10-7-19(15-27(24)38-3)26-16-20-18(6-11-25(37-2)29(20)40-26)8-12-28(34)31-21(30(35)39-4)13-17-5-9-22(32)23(33)14-17/h5-12,14-16,21,32-33H,13H2,1-4H3,(H,31,34)/b12-8+/t21-/m0/s1
InChIKeyHRNBIHVCAQTNEY-HSRJRILOSA-N
XLogP4.45
TPSA136.69 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.56
LogP ≤ 54.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[(E)-3-[2-(3,4-dihydroxyphenyl)-7-methoxy-1-benzofuran-4-yl]prop-2-enoyl]oxy-3-(4-hydroxy-3-methoxyphenyl)propanoic acid
CID 137477237
2-[[(E)-3-[2-(3,4-dihydroxyphenyl)-7-hydroxy-1-benzofuran-4-yl]prop-2-enoyl]amino]propanoic acid
CID 137462354
(E,2S)-6-[2-(3,4-dihydroxyphenyl)-7-hydroxy-1-benzofuran-4-yl]-2-[(3,4-dihydroxyphenyl)methyl]-4-oxohex-5-enoic acid
CID 160958952
methyl (2S)-2-acetamido-3-(3,4-dihydroxyphenyl)propanoate
CID 57243303
methyl 3-(3-fluorophenyl)-2-[[(E)-3-(2-hydroxyphenyl)prop-2-enoyl]amino]propanoate
CID 102132663
propyl (2S)-3-(3,4-dihydroxyphenyl)-2-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]propanoate
CID 10287541
propyl 3-(3,4-dihydroxyphenyl)-2-[3-(3,4-dihydroxyphenyl)prop-2-enoylamino]propanoate
CID 72644303
methyl (2S)-2-[[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]amino]-3-(3,4-dihydroxyphenyl)propanoate
CID 22788076
methyl (2S)-3-(3,4-dihydroxyphenyl)-2-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enethioyl]amino]propanoate
CID 135546621
actinium;methyl 3-(3,4-dihydroxyphenyl)-2-[[3-[[1-(3,4-dihydroxyphenyl)-3-oxobutan-2-yl]amino]-3-oxopropanoyl]amino]propanoate
CID 59047661
methyl 3-(3,4-dimethoxyphenyl)-2-[(3-ethoxy-3-oxopropanoyl)amino]propanoate
CID 68616290
methyl (2R)-2-benzamido-3-(4-hydroxy-3-methoxyphenyl)propanoate
CID 720743

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-(3,4-dihydroxyphenyl)-2-[[(E)-3-[2-(3,4-dimethoxyphenyl)-7-methoxy-1-benzofuran-4-yl]prop-2-enoyl]amino]propanoate?
The IUPAC name of methyl (2S)-3-(3,4-dihydroxyphenyl)-2-[[(E)-3-[2-(3,4-dimethoxyphenyl)-7-methoxy-1-benzofuran-4-yl]prop-2-enoyl]amino]propanoate (CID 130301154) is methyl (2S)-3-(3,4-dihydroxyphenyl)-2-[[(E)-3-[2-(3,4-dimethoxyphenyl)-7-methoxy-1-benzofuran-4-yl]prop-2-enoyl]amino]propanoate.
What is the SMILES notation for methyl (2S)-3-(3,4-dihydroxyphenyl)-2-[[(E)-3-[2-(3,4-dimethoxyphenyl)-7-methoxy-1-benzofuran-4-yl]prop-2-enoyl]amino]propanoate?
The canonical SMILES for methyl (2S)-3-(3,4-dihydroxyphenyl)-2-[[(E)-3-[2-(3,4-dimethoxyphenyl)-7-methoxy-1-benzofuran-4-yl]prop-2-enoyl]amino]propanoate is COC(=O)[C@H](Cc1ccc(O)c(O)c1)NC(=O)/C=C/c1ccc(OC)c2oc(-c3ccc(OC)c(OC)c3)cc12.
What is the InChIKey of methyl (2S)-3-(3,4-dihydroxyphenyl)-2-[[(E)-3-[2-(3,4-dimethoxyphenyl)-7-methoxy-1-benzofuran-4-yl]prop-2-enoyl]amino]propanoate?
The InChIKey is HRNBIHVCAQTNEY-HSRJRILOSA-N. The full InChI is InChI=1S/C30H29NO9/c1-36-24-10-7-19(15-27(24)38-3)26-16-20-18(6-11-25(37-2)29(20)40-26)8-12-28(34)31-21(30(35)39-4)13-17-5-9-22(32)23(33)14-17/h5-12,14-16,21,32-33H,13H2,1-4H3,(H,31,34)/b12-8+/t21-/m0/s1.
What are the key properties of methyl (2S)-3-(3,4-dihydroxyphenyl)-2-[[(E)-3-[2-(3,4-dimethoxyphenyl)-7-methoxy-1-benzofuran-4-yl]prop-2-enoyl]amino]propanoate?
methyl (2S)-3-(3,4-dihydroxyphenyl)-2-[[(E)-3-[2-(3,4-dimethoxyphenyl)-7-methoxy-1-benzofuran-4-yl]prop-2-enoyl]amino]propanoate has a molecular weight of 547.56 g/mol, XLogP of 4.45, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-(3,4-dihydroxyphenyl)-2-[[(E)-3-[2-(3,4-dimethoxyphenyl)-7-methoxy-1-benzofuran-4-yl]prop-2-enoyl]amino]propanoate is sourced from PubChem (CID 130301154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).