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

C18H19NO7S — CID 10178663

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

(2R)-2-amino-3-[[(2S,4S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-4-yl]sulfanyl]propanoic acid (PubChem CID 10178663) has the molecular formula C18H19NO7S and a molecular weight of 393.42 g/mol. Its IUPAC name is (2R)-2-amino-3-[[(2S,4S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-4-yl]sulfanyl]propanoic acid.

Molecular Properties

• Compound Name: (2R)-2-amino-3-[[(2S,4S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-4-yl]sulfanyl]propanoic acid
• PubChem CID: 10178663
• Molecular Formula: C18H19NO7S
• Molecular Weight: 393.42 g/mol
• Exact Mass: 393.09
• IUPAC Name: (2R)-2-amino-3-[[(2S,4S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-4-yl]sulfanyl]propanoic acid
• SMILES: N[C@@H](CS[C@H]1C[C@@H](c2ccc(O)c(O)c2)Oc2cc(O)cc(O)c21)C(=O)O
• InChI: InChI=1S/C18H19NO7S/c19-10(18(24)25)7-27-16-6-14(8-1-2-11(21)12(22)3-8)26-15-5-9(20)4-13(23)17(15)16/h1-5,10,14,16,20-23H,6-7,19H2,(H,24,25)/t10-,14-,16-/m0/s1
• InChIKey: JAIOEOCQDNQHEL-FSBGKCOPSA-N
• XLogP: 2.22
• TPSA: 153.47 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	393.42
LogP ≤ 5	2.22
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

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-[[(2S,4S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-4-yl]sulfanyl]propanoic acid?

The IUPAC name of (2R)-2-amino-3-[[(2S,4S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-4-yl]sulfanyl]propanoic acid (CID 10178663) is (2R)-2-amino-3-[[(2S,4S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-4-yl]sulfanyl]propanoic acid.

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

The canonical SMILES for (2R)-2-amino-3-[[(2S,4S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-4-yl]sulfanyl]propanoic acid is N[C@@H](CS[C@H]1C[C@@H](c2ccc(O)c(O)c2)Oc2cc(O)cc(O)c21)C(=O)O.

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

The InChIKey is JAIOEOCQDNQHEL-FSBGKCOPSA-N. The full InChI is InChI=1S/C18H19NO7S/c19-10(18(24)25)7-27-16-6-14(8-1-2-11(21)12(22)3-8)26-15-5-9(20)4-13(23)17(15)16/h1-5,10,14,16,20-23H,6-7,19H2,(H,24,25)/t10-,14-,16-/m0/s1.

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

(2R)-2-amino-3-[[(2S,4S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-4-yl]sulfanyl]propanoic acid has a molecular weight of 393.42 g/mol, XLogP of 2.22, 5 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-amino-3-[[(2S,4S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-4-yl]sulfanyl]propanoic acid is sourced from PubChem (CID 10178663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).