(2R)-2-amino-3-[[(2R,3S,4S)-3-(3,4-dihydroxy-5-methylbenzoyl)oxy-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]sulfanyl]propanoic acid

C26H25NO12S — CID 163737161

About (2R)-2-amino-3-[[(2R,3S,4S)-3-(3,4-dihydroxy-5-methylbenzoyl)oxy-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]sulfanyl]propanoic acid

(2R)-2-amino-3-[[(2R,3S,4S)-3-(3,4-dihydroxy-5-methylbenzoyl)oxy-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]sulfanyl]propanoic acid (PubChem CID 163737161) has the molecular formula C26H25NO12S and a molecular weight of 575.55 g/mol. Its IUPAC name is (2R)-2-amino-3-[[(2R,3S,4S)-3-(3,4-dihydroxy-5-methylbenzoyl)oxy-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]sulfanyl]propanoic acid.

Molecular Properties

• Compound Name: (2R)-2-amino-3-[[(2R,3S,4S)-3-(3,4-dihydroxy-5-methylbenzoyl)oxy-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]sulfanyl]propanoic acid
• PubChem CID: 163737161
• Molecular Formula: C26H25NO12S
• Molecular Weight: 575.55 g/mol
• Exact Mass: 575.11
• IUPAC Name: (2R)-2-amino-3-[[(2R,3S,4S)-3-(3,4-dihydroxy-5-methylbenzoyl)oxy-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]sulfanyl]propanoic acid
• SMILES: Cc1cc(C(=O)O[C@H]2[C@@H](c3cc(O)c(O)c(O)c3)Oc3cc(O)cc(O)c3[C@@H]2SC[C@H](N)C(=O)O)cc(O)c1O
• InChI: InChI=1S/C26H25NO12S/c1-9-2-11(5-15(30)20(9)33)26(37)39-23-22(10-3-16(31)21(34)17(32)4-10)38-18-7-12(28)6-14(29)19(18)24(23)40-8-13(27)25(35)36/h2-7,13,22-24,28-34H,8,27H2,1H3,(H,35,36)/t13-,22+,23-,24-/m0/s1
• InChIKey: LEPVKSCVMXWMEP-FUZOOZNDSA-N
• XLogP: 2.48
• TPSA: 240.46 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	575.55
LogP ≤ 5	2.48
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-[[(2R,3S,4S)-3-(3,4-dihydroxy-5-methylbenzoyl)oxy-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]sulfanyl]propanoic acid?

The IUPAC name of (2R)-2-amino-3-[[(2R,3S,4S)-3-(3,4-dihydroxy-5-methylbenzoyl)oxy-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]sulfanyl]propanoic acid (CID 163737161) is (2R)-2-amino-3-[[(2R,3S,4S)-3-(3,4-dihydroxy-5-methylbenzoyl)oxy-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]sulfanyl]propanoic acid.

What is the SMILES notation for (2R)-2-amino-3-[[(2R,3S,4S)-3-(3,4-dihydroxy-5-methylbenzoyl)oxy-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]sulfanyl]propanoic acid?

The canonical SMILES for (2R)-2-amino-3-[[(2R,3S,4S)-3-(3,4-dihydroxy-5-methylbenzoyl)oxy-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]sulfanyl]propanoic acid is Cc1cc(C(=O)O[C@H]2[C@@H](c3cc(O)c(O)c(O)c3)Oc3cc(O)cc(O)c3[C@@H]2SC[C@H](N)C(=O)O)cc(O)c1O.

What is the InChIKey of (2R)-2-amino-3-[[(2R,3S,4S)-3-(3,4-dihydroxy-5-methylbenzoyl)oxy-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]sulfanyl]propanoic acid?

The InChIKey is LEPVKSCVMXWMEP-FUZOOZNDSA-N. The full InChI is InChI=1S/C26H25NO12S/c1-9-2-11(5-15(30)20(9)33)26(37)39-23-22(10-3-16(31)21(34)17(32)4-10)38-18-7-12(28)6-14(29)19(18)24(23)40-8-13(27)25(35)36/h2-7,13,22-24,28-34H,8,27H2,1H3,(H,35,36)/t13-,22+,23-,24-/m0/s1.

What are the key properties of (2R)-2-amino-3-[[(2R,3S,4S)-3-(3,4-dihydroxy-5-methylbenzoyl)oxy-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]sulfanyl]propanoic acid?

(2R)-2-amino-3-[[(2R,3S,4S)-3-(3,4-dihydroxy-5-methylbenzoyl)oxy-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]sulfanyl]propanoic acid has a molecular weight of 575.55 g/mol, XLogP of 2.48, 7 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-amino-3-[[(2R,3S,4S)-3-(3,4-dihydroxy-5-methylbenzoyl)oxy-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]sulfanyl]propanoic acid is sourced from PubChem (CID 163737161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).