(2R)-2-amino-3-[[(4S)-2-(3,4-dihydroxyphenyl)-8-[(2R,4R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]sulfanyl]propanoic acid

C33H31NO14S — CID 70987513

IUPAC(2R)-2-amino-3-[[(4S)-2-(3,4-dihydroxyphenyl)-8-[(2R,4R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]sulfanyl]propanoic acid
SMILESN[C@@H](CS[C@H]1c2c(O)cc(O)c([C@H]3c4c(O)cc(O)cc4O[C@H](c4ccc(O)c(O)c4)C3O)c2OC(c2ccc(O)c(O)c2)C1O)C(=O)O
InChIInChI=1S/C33H31NO14S/c34-14(33(45)46)10-49-32-25-21(42)9-20(41)24(31(25)48-30(28(32)44)12-2-4-16(37)18(39)6-12)26-23-19(40)7-13(35)8-22(23)47-29(27(26)43)11-1-3-15(36)17(38)5-11/h1-9,14,26-30,32,35-44H,10,34H2,(H,45,46)/t14-,26+,27?,28?,29+,30?,32-/m0/s1
InChIKeyWEQOEZUAFLGNCO-FQRRHKSBSA-N
MW697.67 g/mol
LogP2.64
Rot. Bonds7

About (2R)-2-amino-3-[[(4S)-2-(3,4-dihydroxyphenyl)-8-[(2R,4R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]sulfanyl]propanoic acid

(2R)-2-amino-3-[[(4S)-2-(3,4-dihydroxyphenyl)-8-[(2R,4R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]sulfanyl]propanoic acid (PubChem CID 70987513) has the molecular formula C33H31NO14S and a molecular weight of 697.67 g/mol. Its IUPAC name is (2R)-2-amino-3-[[(4S)-2-(3,4-dihydroxyphenyl)-8-[(2R,4R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]sulfanyl]propanoic acid.

Molecular Properties

Compound Name(2R)-2-amino-3-[[(4S)-2-(3,4-dihydroxyphenyl)-8-[(2R,4R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]sulfanyl]propanoic acid
PubChem CID70987513
Molecular FormulaC33H31NO14S
Molecular Weight697.67 g/mol
Exact Mass697.15
IUPAC Name(2R)-2-amino-3-[[(4S)-2-(3,4-dihydroxyphenyl)-8-[(2R,4R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]sulfanyl]propanoic acid
SMILESN[C@@H](CS[C@H]1c2c(O)cc(O)c([C@H]3c4c(O)cc(O)cc4O[C@H](c4ccc(O)c(O)c4)C3O)c2OC(c2ccc(O)c(O)c2)C1O)C(=O)O
InChIInChI=1S/C33H31NO14S/c34-14(33(45)46)10-49-32-25-21(42)9-20(41)24(31(25)48-30(28(32)44)12-2-4-16(37)18(39)6-12)26-23-19(40)7-13(35)8-22(23)47-29(27(26)43)11-1-3-15(36)17(38)5-11/h1-9,14,26-30,32,35-44H,10,34H2,(H,45,46)/t14-,26+,27?,28?,29+,30?,32-/m0/s1
InChIKeyWEQOEZUAFLGNCO-FQRRHKSBSA-N
XLogP2.64
TPSA284.08 Ų
H-Bond Donors12
H-Bond Acceptors15
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500697.67
LogP ≤ 52.64
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze (2R)-2-amino-3-[[(4S)-2-(3,4-dihydroxyphenyl)-8-[(2R,4R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]sulfanyl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-[[(4S)-2-(3,4-dihydroxyphenyl)-8-[(2R,4R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]sulfanyl]propanoic acid?
The IUPAC name of (2R)-2-amino-3-[[(4S)-2-(3,4-dihydroxyphenyl)-8-[(2R,4R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]sulfanyl]propanoic acid (CID 70987513) is (2R)-2-amino-3-[[(4S)-2-(3,4-dihydroxyphenyl)-8-[(2R,4R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]sulfanyl]propanoic acid.
What is the SMILES notation for (2R)-2-amino-3-[[(4S)-2-(3,4-dihydroxyphenyl)-8-[(2R,4R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]sulfanyl]propanoic acid?
The canonical SMILES for (2R)-2-amino-3-[[(4S)-2-(3,4-dihydroxyphenyl)-8-[(2R,4R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]sulfanyl]propanoic acid is N[C@@H](CS[C@H]1c2c(O)cc(O)c([C@H]3c4c(O)cc(O)cc4O[C@H](c4ccc(O)c(O)c4)C3O)c2OC(c2ccc(O)c(O)c2)C1O)C(=O)O.
What is the InChIKey of (2R)-2-amino-3-[[(4S)-2-(3,4-dihydroxyphenyl)-8-[(2R,4R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]sulfanyl]propanoic acid?
The InChIKey is WEQOEZUAFLGNCO-FQRRHKSBSA-N. The full InChI is InChI=1S/C33H31NO14S/c34-14(33(45)46)10-49-32-25-21(42)9-20(41)24(31(25)48-30(28(32)44)12-2-4-16(37)18(39)6-12)26-23-19(40)7-13(35)8-22(23)47-29(27(26)43)11-1-3-15(36)17(38)5-11/h1-9,14,26-30,32,35-44H,10,34H2,(H,45,46)/t14-,26+,27?,28?,29+,30?,32-/m0/s1.
What are the key properties of (2R)-2-amino-3-[[(4S)-2-(3,4-dihydroxyphenyl)-8-[(2R,4R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]sulfanyl]propanoic acid?
(2R)-2-amino-3-[[(4S)-2-(3,4-dihydroxyphenyl)-8-[(2R,4R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]sulfanyl]propanoic acid has a molecular weight of 697.67 g/mol, XLogP of 2.64, 7 rotatable bonds, 12 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-3-[[(4S)-2-(3,4-dihydroxyphenyl)-8-[(2R,4R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]sulfanyl]propanoic acid is sourced from PubChem (CID 70987513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).