(2R)-3-(3,4-dihydroxyphenyl)-2-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enethioyl]amino]propanoic acid

C18H17NO6S — CID 135486064

IUPAC(2R)-3-(3,4-dihydroxyphenyl)-2-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enethioyl]amino]propanoic acid
SMILESO=C(O)[C@@H](Cc1ccc(O)c(O)c1)NC(=S)/C=C/c1ccc(O)c(O)c1
InChIInChI=1S/C18H17NO6S/c20-13-4-1-10(8-15(13)22)3-6-17(26)19-12(18(24)25)7-11-2-5-14(21)16(23)9-11/h1-6,8-9,12,20-23H,7H2,(H,19,26)(H,24,25)/b6-3+/t12-/m1/s1
InChIKeyJRFOSZRLCDUKOI-MJRJWQSSSA-N
MW375.40 g/mol
LogP2.14
Rot. Bonds6

About (2R)-3-(3,4-dihydroxyphenyl)-2-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enethioyl]amino]propanoic acid

(2R)-3-(3,4-dihydroxyphenyl)-2-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enethioyl]amino]propanoic acid (PubChem CID 135486064) has the molecular formula C18H17NO6S and a molecular weight of 375.40 g/mol. Its IUPAC name is (2R)-3-(3,4-dihydroxyphenyl)-2-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enethioyl]amino]propanoic acid.

Molecular Properties

Compound Name(2R)-3-(3,4-dihydroxyphenyl)-2-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enethioyl]amino]propanoic acid
PubChem CID135486064
Molecular FormulaC18H17NO6S
Molecular Weight375.40 g/mol
Exact Mass375.08
IUPAC Name(2R)-3-(3,4-dihydroxyphenyl)-2-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enethioyl]amino]propanoic acid
SMILESO=C(O)[C@@H](Cc1ccc(O)c(O)c1)NC(=S)/C=C/c1ccc(O)c(O)c1
InChIInChI=1S/C18H17NO6S/c20-13-4-1-10(8-15(13)22)3-6-17(26)19-12(18(24)25)7-11-2-5-14(21)16(23)9-11/h1-6,8-9,12,20-23H,7H2,(H,19,26)(H,24,25)/b6-3+/t12-/m1/s1
InChIKeyJRFOSZRLCDUKOI-MJRJWQSSSA-N
XLogP2.14
TPSA130.25 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.40
LogP ≤ 52.14
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

methyl (2S)-3-(3,4-dihydroxyphenyl)-2-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enethioyl]amino]propanoate
CID 135546621
propan-2-yl 3-(3,4-dihydroxyphenyl)-2-[3-(3,4-dihydroxyphenyl)prop-2-enethioylamino]propanoate
CID 136623093
(2S)-2-[[2-[[(Z)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]acetyl]amino]-3-phenylpropanoic acid
CID 92529126
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
2-[[1-carboxy-2-(3,4-dihydroxyphenyl)ethyl]carbamoyloxycarbonylamino]-3-(3,4-dihydroxyphenyl)propanoic acid
CID 175283276
(2S)-2-[(1-aminocyclopropanecarbonyl)amino]-3-(3,4-dihydroxyphenyl)propanoic acid
CID 24738911
3-(3,4-dihydroxyphenyl)-2-(2-methylpropanoylamino)propanoic acid
CID 61069314
3-(3,4-dihydroxyphenyl)-2-(hydroxymethylamino)propanoic acid;hydrochloride
CID 70443121
(2S)-3-(3,4-dihydroxyphenyl)-2-(ethylamino)propanoic acid
CID 154050999
[1-[[1-carboxy-2-(3,4-dihydroxyphenyl)ethyl]amino]-2-methyl-1-oxopropan-2-yl]azanium;chloromethane
CID 143522252
(2S)-3-(3,4-dihydroxyphenyl)-2-[3-(4-hydroxyphenyl)propanoylamino]propanoic acid
CID 175272365

Frequently Asked Questions

What is the IUPAC name of (2R)-3-(3,4-dihydroxyphenyl)-2-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enethioyl]amino]propanoic acid?
The IUPAC name of (2R)-3-(3,4-dihydroxyphenyl)-2-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enethioyl]amino]propanoic acid (CID 135486064) is (2R)-3-(3,4-dihydroxyphenyl)-2-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enethioyl]amino]propanoic acid.
What is the SMILES notation for (2R)-3-(3,4-dihydroxyphenyl)-2-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enethioyl]amino]propanoic acid?
The canonical SMILES for (2R)-3-(3,4-dihydroxyphenyl)-2-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enethioyl]amino]propanoic acid is O=C(O)[C@@H](Cc1ccc(O)c(O)c1)NC(=S)/C=C/c1ccc(O)c(O)c1.
What is the InChIKey of (2R)-3-(3,4-dihydroxyphenyl)-2-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enethioyl]amino]propanoic acid?
The InChIKey is JRFOSZRLCDUKOI-MJRJWQSSSA-N. The full InChI is InChI=1S/C18H17NO6S/c20-13-4-1-10(8-15(13)22)3-6-17(26)19-12(18(24)25)7-11-2-5-14(21)16(23)9-11/h1-6,8-9,12,20-23H,7H2,(H,19,26)(H,24,25)/b6-3+/t12-/m1/s1.
What are the key properties of (2R)-3-(3,4-dihydroxyphenyl)-2-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enethioyl]amino]propanoic acid?
(2R)-3-(3,4-dihydroxyphenyl)-2-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enethioyl]amino]propanoic acid has a molecular weight of 375.40 g/mol, XLogP of 2.14, 6 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-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enethioyl]amino]propanoic acid is sourced from PubChem (CID 135486064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).