methyl (2S)-3-(3,4-dihydroxyphenyl)-2-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enethioyl]amino]propanoate

C19H19NO6S — CID 135546621

IUPACmethyl (2S)-3-(3,4-dihydroxyphenyl)-2-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enethioyl]amino]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(O)c(O)c1)NC(=S)/C=C/c1ccc(O)c(O)c1
InChIInChI=1S/C19H19NO6S/c1-26-19(25)13(8-12-3-6-15(22)17(24)10-12)20-18(27)7-4-11-2-5-14(21)16(23)9-11/h2-7,9-10,13,21-24H,8H2,1H3,(H,20,27)/b7-4+/t13-/m0/s1
InChIKeyAHYQOMLZFSQSEH-LVDDQXARSA-N
MW389.43 g/mol
LogP2.22
Rot. Bonds6

About methyl (2S)-3-(3,4-dihydroxyphenyl)-2-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enethioyl]amino]propanoate

methyl (2S)-3-(3,4-dihydroxyphenyl)-2-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enethioyl]amino]propanoate (PubChem CID 135546621) has the molecular formula C19H19NO6S and a molecular weight of 389.43 g/mol. Its IUPAC name is methyl (2S)-3-(3,4-dihydroxyphenyl)-2-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enethioyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-(3,4-dihydroxyphenyl)-2-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enethioyl]amino]propanoate
PubChem CID135546621
Molecular FormulaC19H19NO6S
Molecular Weight389.43 g/mol
Exact Mass389.09
IUPAC Namemethyl (2S)-3-(3,4-dihydroxyphenyl)-2-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enethioyl]amino]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(O)c(O)c1)NC(=S)/C=C/c1ccc(O)c(O)c1
InChIInChI=1S/C19H19NO6S/c1-26-19(25)13(8-12-3-6-15(22)17(24)10-12)20-18(27)7-4-11-2-5-14(21)16(23)9-11/h2-7,9-10,13,21-24H,8H2,1H3,(H,20,27)/b7-4+/t13-/m0/s1
InChIKeyAHYQOMLZFSQSEH-LVDDQXARSA-N
XLogP2.22
TPSA119.25 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.43
LogP ≤ 52.22
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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

propan-2-yl 3-(3,4-dihydroxyphenyl)-2-[3-(3,4-dihydroxyphenyl)prop-2-enethioylamino]propanoate
CID 136623093
(2R)-3-(3,4-dihydroxyphenyl)-2-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enethioyl]amino]propanoic acid
CID 135486064
methyl (2S)-2-acetamido-3-(3,4-dihydroxyphenyl)propanoate
CID 57243303
methyl 3-(3,4-dihydroxyphenyl)-2-[3-(3,4-dihydroxyphenyl)prop-2-enylamino]propanoate
CID 75001961
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
methyl (2S)-2-[[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]amino]-3-(3,4-dihydroxyphenyl)propanoate
CID 22788076
methyl (2S)-6-(3,4-dihydroxyphenyl)-2-[(3,4-dihydroxyphenyl)methyl]-4-oxohex-5-enoate
CID 162865243
actinium;methyl 3-(3,4-dihydroxyphenyl)-2-[[3-[[1-(3,4-dihydroxyphenyl)-3-oxobutan-2-yl]amino]-3-oxopropanoyl]amino]propanoate
CID 59047661
methyl 2-[(1-aminocyclohexanecarbonyl)amino]-3-(3,4-dihydroxyphenyl)propanoate
CID 74316393
methyl (2S)-2-[[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]amino]-3-phenylpropanoate
CID 22788087
methyl (2S)-2-[(1-aminocyclohexanecarbonyl)amino]-3-(3,4-dihydroxyphenyl)propanoate;hydrochloride
CID 73346175

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-(3,4-dihydroxyphenyl)-2-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enethioyl]amino]propanoate?
The IUPAC name of methyl (2S)-3-(3,4-dihydroxyphenyl)-2-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enethioyl]amino]propanoate (CID 135546621) is methyl (2S)-3-(3,4-dihydroxyphenyl)-2-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enethioyl]amino]propanoate.
What is the SMILES notation for methyl (2S)-3-(3,4-dihydroxyphenyl)-2-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enethioyl]amino]propanoate?
The canonical SMILES for methyl (2S)-3-(3,4-dihydroxyphenyl)-2-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enethioyl]amino]propanoate is COC(=O)[C@H](Cc1ccc(O)c(O)c1)NC(=S)/C=C/c1ccc(O)c(O)c1.
What is the InChIKey of methyl (2S)-3-(3,4-dihydroxyphenyl)-2-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enethioyl]amino]propanoate?
The InChIKey is AHYQOMLZFSQSEH-LVDDQXARSA-N. The full InChI is InChI=1S/C19H19NO6S/c1-26-19(25)13(8-12-3-6-15(22)17(24)10-12)20-18(27)7-4-11-2-5-14(21)16(23)9-11/h2-7,9-10,13,21-24H,8H2,1H3,(H,20,27)/b7-4+/t13-/m0/s1.
What are the key properties of methyl (2S)-3-(3,4-dihydroxyphenyl)-2-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enethioyl]amino]propanoate?
methyl (2S)-3-(3,4-dihydroxyphenyl)-2-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enethioyl]amino]propanoate has a molecular weight of 389.43 g/mol, XLogP of 2.22, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-(3,4-dihydroxyphenyl)-2-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enethioyl]amino]propanoate is sourced from PubChem (CID 135546621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).