(2R)-3-(3,4-dihydroxyphenyl)-2-[3-(3,4-dihydroxyphenyl)propanoylamino]propanoic acid

C18H19NO7 — CID 16745263

IUPAC(2R)-3-(3,4-dihydroxyphenyl)-2-[3-(3,4-dihydroxyphenyl)propanoylamino]propanoic acid
SMILESO=C(CCc1ccc(O)c(O)c1)N[C@H](Cc1ccc(O)c(O)c1)C(=O)O
InChIInChI=1S/C18H19NO7/c20-13-4-1-10(8-15(13)22)3-6-17(24)19-12(18(25)26)7-11-2-5-14(21)16(23)9-11/h1-2,4-5,8-9,12,20-23H,3,6-7H2,(H,19,24)(H,25,26)/t12-/m1/s1
InChIKeyFMVRAMUNMQRPNQ-GFCCVEGCSA-N
MW361.35 g/mol
LogP1.25
Rot. Bonds7

About (2R)-3-(3,4-dihydroxyphenyl)-2-[3-(3,4-dihydroxyphenyl)propanoylamino]propanoic acid

(2R)-3-(3,4-dihydroxyphenyl)-2-[3-(3,4-dihydroxyphenyl)propanoylamino]propanoic acid (PubChem CID 16745263) has the molecular formula C18H19NO7 and a molecular weight of 361.35 g/mol. Its IUPAC name is (2R)-3-(3,4-dihydroxyphenyl)-2-[3-(3,4-dihydroxyphenyl)propanoylamino]propanoic acid.

Molecular Properties

Compound Name(2R)-3-(3,4-dihydroxyphenyl)-2-[3-(3,4-dihydroxyphenyl)propanoylamino]propanoic acid
PubChem CID16745263
Molecular FormulaC18H19NO7
Molecular Weight361.35 g/mol
Exact Mass361.12
IUPAC Name(2R)-3-(3,4-dihydroxyphenyl)-2-[3-(3,4-dihydroxyphenyl)propanoylamino]propanoic acid
SMILESO=C(CCc1ccc(O)c(O)c1)N[C@H](Cc1ccc(O)c(O)c1)C(=O)O
InChIInChI=1S/C18H19NO7/c20-13-4-1-10(8-15(13)22)3-6-17(24)19-12(18(25)26)7-11-2-5-14(21)16(23)9-11/h1-2,4-5,8-9,12,20-23H,3,6-7H2,(H,19,24)(H,25,26)/t12-/m1/s1
InChIKeyFMVRAMUNMQRPNQ-GFCCVEGCSA-N
XLogP1.25
TPSA147.32 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.35
LogP ≤ 51.25
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-(3,4-dihydroxyphenyl)-2-[3-(3,4-dihydroxyphenyl)propanoylamino]propanoic acid?
The IUPAC name of (2R)-3-(3,4-dihydroxyphenyl)-2-[3-(3,4-dihydroxyphenyl)propanoylamino]propanoic acid (CID 16745263) is (2R)-3-(3,4-dihydroxyphenyl)-2-[3-(3,4-dihydroxyphenyl)propanoylamino]propanoic acid.
What is the SMILES notation for (2R)-3-(3,4-dihydroxyphenyl)-2-[3-(3,4-dihydroxyphenyl)propanoylamino]propanoic acid?
The canonical SMILES for (2R)-3-(3,4-dihydroxyphenyl)-2-[3-(3,4-dihydroxyphenyl)propanoylamino]propanoic acid is O=C(CCc1ccc(O)c(O)c1)N[C@H](Cc1ccc(O)c(O)c1)C(=O)O.
What is the InChIKey of (2R)-3-(3,4-dihydroxyphenyl)-2-[3-(3,4-dihydroxyphenyl)propanoylamino]propanoic acid?
The InChIKey is FMVRAMUNMQRPNQ-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H19NO7/c20-13-4-1-10(8-15(13)22)3-6-17(24)19-12(18(25)26)7-11-2-5-14(21)16(23)9-11/h1-2,4-5,8-9,12,20-23H,3,6-7H2,(H,19,24)(H,25,26)/t12-/m1/s1.
What are the key properties of (2R)-3-(3,4-dihydroxyphenyl)-2-[3-(3,4-dihydroxyphenyl)propanoylamino]propanoic acid?
(2R)-3-(3,4-dihydroxyphenyl)-2-[3-(3,4-dihydroxyphenyl)propanoylamino]propanoic acid has a molecular weight of 361.35 g/mol, XLogP of 1.25, 7 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(3,4-dihydroxyphenyl)-2-[3-(3,4-dihydroxyphenyl)propanoylamino]propanoic acid is sourced from PubChem (CID 16745263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).