(2S)-3-(3,4-dihydroxyphenyl)-2-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-methylamino]propanamide

C19H20N2O6 — CID 10215751

IUPAC(2S)-3-(3,4-dihydroxyphenyl)-2-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-methylamino]propanamide
SMILESCN(C(=O)/C=C/c1ccc(O)c(O)c1)[C@@H](Cc1ccc(O)c(O)c1)C(N)=O
InChIInChI=1S/C19H20N2O6/c1-21(18(26)7-4-11-2-5-14(22)16(24)9-11)13(19(20)27)8-12-3-6-15(23)17(25)10-12/h2-7,9-10,13,22-25H,8H2,1H3,(H2,20,27)/b7-4+/t13-/m0/s1
InChIKeyQKGFASOTCUCGOI-LVDDQXARSA-N
MW372.38 g/mol
LogP1.08
Rot. Bonds6

About (2S)-3-(3,4-dihydroxyphenyl)-2-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-methylamino]propanamide

(2S)-3-(3,4-dihydroxyphenyl)-2-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-methylamino]propanamide (PubChem CID 10215751) has the molecular formula C19H20N2O6 and a molecular weight of 372.38 g/mol. Its IUPAC name is (2S)-3-(3,4-dihydroxyphenyl)-2-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-methylamino]propanamide.

Molecular Properties

Compound Name(2S)-3-(3,4-dihydroxyphenyl)-2-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-methylamino]propanamide
PubChem CID10215751
Molecular FormulaC19H20N2O6
Molecular Weight372.38 g/mol
Exact Mass372.13
IUPAC Name(2S)-3-(3,4-dihydroxyphenyl)-2-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-methylamino]propanamide
SMILESCN(C(=O)/C=C/c1ccc(O)c(O)c1)[C@@H](Cc1ccc(O)c(O)c1)C(N)=O
InChIInChI=1S/C19H20N2O6/c1-21(18(26)7-4-11-2-5-14(22)16(24)9-11)13(19(20)27)8-12-3-6-15(23)17(25)10-12/h2-7,9-10,13,22-25H,8H2,1H3,(H2,20,27)/b7-4+/t13-/m0/s1
InChIKeyQKGFASOTCUCGOI-LVDDQXARSA-N
XLogP1.08
TPSA144.32 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.38
LogP ≤ 51.08
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

tert-butyl 3-(3,4-dihydroxyphenyl)-2-[3-(3,4-dihydroxyphenyl)prop-2-enoyl-methylamino]propanoate
CID 72644295
[3-(3,4-dihydroxyphenyl)-1,1-dihydroxypropan-2-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 54035386
methyl (2S)-6-(3,4-dihydroxyphenyl)-2-[(3,4-dihydroxyphenyl)methyl]-4-oxohex-5-enoate
CID 162865243
(2R)-2-amino-3-(3,4-dihydroxyphenyl)propanamide
CID 14274714
methyl (2S)-3-(3,4-dihydroxyphenyl)-2-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enethioyl]amino]propanoate
CID 135546621
[(2R)-1-(3,4-dihydroxyphenyl)-3-oxopentan-2-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 162861414
(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-ethyl-N-methylpropanamide
CID 61154328
propyl (2S)-3-(3,4-dihydroxyphenyl)-2-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]propanoate
CID 10287541
propyl 3-(3,4-dihydroxyphenyl)-2-[3-(3,4-dihydroxyphenyl)prop-2-enoylamino]propanoate
CID 72644303
(2R)-3-(3,4-dihydroxyphenyl)-2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxypropanoate
CID 25245604
(2S)-2-(diacetylamino)-3-(3,4-dihydroxyphenyl)propanoic acid
CID 154430597
propan-2-yl 3-(3,4-dihydroxyphenyl)-2-[3-(3,4-dihydroxyphenyl)prop-2-enethioylamino]propanoate
CID 136623093

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(3,4-dihydroxyphenyl)-2-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-methylamino]propanamide?
The IUPAC name of (2S)-3-(3,4-dihydroxyphenyl)-2-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-methylamino]propanamide (CID 10215751) is (2S)-3-(3,4-dihydroxyphenyl)-2-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-methylamino]propanamide.
What is the SMILES notation for (2S)-3-(3,4-dihydroxyphenyl)-2-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-methylamino]propanamide?
The canonical SMILES for (2S)-3-(3,4-dihydroxyphenyl)-2-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-methylamino]propanamide is CN(C(=O)/C=C/c1ccc(O)c(O)c1)[C@@H](Cc1ccc(O)c(O)c1)C(N)=O.
What is the InChIKey of (2S)-3-(3,4-dihydroxyphenyl)-2-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-methylamino]propanamide?
The InChIKey is QKGFASOTCUCGOI-LVDDQXARSA-N. The full InChI is InChI=1S/C19H20N2O6/c1-21(18(26)7-4-11-2-5-14(22)16(24)9-11)13(19(20)27)8-12-3-6-15(23)17(25)10-12/h2-7,9-10,13,22-25H,8H2,1H3,(H2,20,27)/b7-4+/t13-/m0/s1.
What are the key properties of (2S)-3-(3,4-dihydroxyphenyl)-2-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-methylamino]propanamide?
(2S)-3-(3,4-dihydroxyphenyl)-2-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-methylamino]propanamide has a molecular weight of 372.38 g/mol, XLogP of 1.08, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(3,4-dihydroxyphenyl)-2-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-methylamino]propanamide is sourced from PubChem (CID 10215751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).