(2,3-dihydroxyphenyl) (2R)-3-[3-(3,4-dihydroxyphenyl)prop-2-enoylamino]-2-hydroxypropanoate

C18H17NO8 — CID 91285706

IUPAC(2,3-dihydroxyphenyl) (2R)-3-[3-(3,4-dihydroxyphenyl)prop-2-enoylamino]-2-hydroxypropanoate
SMILESO=C(C=Cc1ccc(O)c(O)c1)NC[C@@H](O)C(=O)Oc1cccc(O)c1O
InChIInChI=1S/C18H17NO8/c20-11-6-4-10(8-13(11)22)5-7-16(24)19-9-14(23)18(26)27-15-3-1-2-12(21)17(15)25/h1-8,14,20-23,25H,9H2,(H,19,24)/t14-/m1/s1
InChIKeySDBVJSLHFPIEGW-CQSZACIVSA-N
MW375.33 g/mol
LogP0.60
Rot. Bonds6

About (2,3-dihydroxyphenyl) (2R)-3-[3-(3,4-dihydroxyphenyl)prop-2-enoylamino]-2-hydroxypropanoate

(2,3-dihydroxyphenyl) (2R)-3-[3-(3,4-dihydroxyphenyl)prop-2-enoylamino]-2-hydroxypropanoate (PubChem CID 91285706) has the molecular formula C18H17NO8 and a molecular weight of 375.33 g/mol. Its IUPAC name is (2,3-dihydroxyphenyl) (2R)-3-[3-(3,4-dihydroxyphenyl)prop-2-enoylamino]-2-hydroxypropanoate.

Molecular Properties

Compound Name(2,3-dihydroxyphenyl) (2R)-3-[3-(3,4-dihydroxyphenyl)prop-2-enoylamino]-2-hydroxypropanoate
PubChem CID91285706
Molecular FormulaC18H17NO8
Molecular Weight375.33 g/mol
Exact Mass375.10
IUPAC Name(2,3-dihydroxyphenyl) (2R)-3-[3-(3,4-dihydroxyphenyl)prop-2-enoylamino]-2-hydroxypropanoate
SMILESO=C(C=Cc1ccc(O)c(O)c1)NC[C@@H](O)C(=O)Oc1cccc(O)c1O
InChIInChI=1S/C18H17NO8/c20-11-6-4-10(8-13(11)22)5-7-16(24)19-9-14(23)18(26)27-15-3-1-2-12(21)17(15)25/h1-8,14,20-23,25H,9H2,(H,19,24)/t14-/m1/s1
InChIKeySDBVJSLHFPIEGW-CQSZACIVSA-N
XLogP0.60
TPSA156.55 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.33
LogP ≤ 50.60
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(3,4-dihydroxyphenyl)-N-[(2S)-2-methoxy-2-phenylethyl]prop-2-enamide
CID 11449811
3-(3,4-dihydroxyphenyl)-N-[(2,3,4-trihydroxyphenyl)methyl]prop-2-enamide
CID 54121370
methyl 3-[[(E)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoyl]amino]-2-hydroxypropanoate
CID 103957945
(Z)-N-benzyl-3-(3,4-dihydroxyphenyl)prop-2-enamide
CID 23275357
(E)-N-butyl-3-(3,4-dihydroxyphenyl)prop-2-enamide
CID 15086373
3-[3-(3-bromophenyl)prop-2-enoylamino]-2-hydroxypropanoic acid
CID 77113748
[(2S)-3-amino-2-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]-3-oxopropyl] acetate
CID 10193179
(E)-N-[(2S)-2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 10245998
(E)-3-(3,4-dihydroxyphenyl)-N-methylprop-2-enamide
CID 14989749
(E)-3-(3,4-dihydroxyphenyl)-N'-(2-naphthalen-1-yloxyacetyl)prop-2-enehydrazide
CID 162670976
(E)-N-[(2S)-2-hydroxy-2-(4-hydroxyphenyl)ethyl]-3-(3-hydroxy-4-methoxyphenyl)prop-2-enamide
CID 11209675
(2S)-2-hydroxy-3-[[(E)-3-phenylprop-2-enoyl]amino]propanoic acid
CID 107832797

Frequently Asked Questions

What is the IUPAC name of (2,3-dihydroxyphenyl) (2R)-3-[3-(3,4-dihydroxyphenyl)prop-2-enoylamino]-2-hydroxypropanoate?
The IUPAC name of (2,3-dihydroxyphenyl) (2R)-3-[3-(3,4-dihydroxyphenyl)prop-2-enoylamino]-2-hydroxypropanoate (CID 91285706) is (2,3-dihydroxyphenyl) (2R)-3-[3-(3,4-dihydroxyphenyl)prop-2-enoylamino]-2-hydroxypropanoate.
What is the SMILES notation for (2,3-dihydroxyphenyl) (2R)-3-[3-(3,4-dihydroxyphenyl)prop-2-enoylamino]-2-hydroxypropanoate?
The canonical SMILES for (2,3-dihydroxyphenyl) (2R)-3-[3-(3,4-dihydroxyphenyl)prop-2-enoylamino]-2-hydroxypropanoate is O=C(C=Cc1ccc(O)c(O)c1)NC[C@@H](O)C(=O)Oc1cccc(O)c1O.
What is the InChIKey of (2,3-dihydroxyphenyl) (2R)-3-[3-(3,4-dihydroxyphenyl)prop-2-enoylamino]-2-hydroxypropanoate?
The InChIKey is SDBVJSLHFPIEGW-CQSZACIVSA-N. The full InChI is InChI=1S/C18H17NO8/c20-11-6-4-10(8-13(11)22)5-7-16(24)19-9-14(23)18(26)27-15-3-1-2-12(21)17(15)25/h1-8,14,20-23,25H,9H2,(H,19,24)/t14-/m1/s1.
What are the key properties of (2,3-dihydroxyphenyl) (2R)-3-[3-(3,4-dihydroxyphenyl)prop-2-enoylamino]-2-hydroxypropanoate?
(2,3-dihydroxyphenyl) (2R)-3-[3-(3,4-dihydroxyphenyl)prop-2-enoylamino]-2-hydroxypropanoate has a molecular weight of 375.33 g/mol, XLogP of 0.60, 6 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-dihydroxyphenyl) (2R)-3-[3-(3,4-dihydroxyphenyl)prop-2-enoylamino]-2-hydroxypropanoate is sourced from PubChem (CID 91285706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).