methyl (2S)-2-[[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]amino]-3-(3,4-dihydroxyphenyl)propanoate

C19H22N2O7 — CID 22788076

IUPACmethyl (2S)-2-[[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]amino]-3-(3,4-dihydroxyphenyl)propanoate
SMILESCOC(=O)[C@H](Cc1ccc(O)c(O)c1)NC(=O)[C@@H](N)Cc1ccc(O)c(O)c1
InChIInChI=1S/C19H22N2O7/c1-28-19(27)13(7-11-3-5-15(23)17(25)9-11)21-18(26)12(20)6-10-2-4-14(22)16(24)8-10/h2-5,8-9,12-13,22-25H,6-7,20H2,1H3,(H,21,26)/t12-,13-/m0/s1
InChIKeyBMIDBQAJCHOTOL-STQMWFEESA-N
MW390.39 g/mol
LogP0.28
Rot. Bonds7

About methyl (2S)-2-[[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]amino]-3-(3,4-dihydroxyphenyl)propanoate

methyl (2S)-2-[[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]amino]-3-(3,4-dihydroxyphenyl)propanoate (PubChem CID 22788076) has the molecular formula C19H22N2O7 and a molecular weight of 390.39 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]amino]-3-(3,4-dihydroxyphenyl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]amino]-3-(3,4-dihydroxyphenyl)propanoate
PubChem CID22788076
Molecular FormulaC19H22N2O7
Molecular Weight390.39 g/mol
Exact Mass390.14
IUPAC Namemethyl (2S)-2-[[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]amino]-3-(3,4-dihydroxyphenyl)propanoate
SMILESCOC(=O)[C@H](Cc1ccc(O)c(O)c1)NC(=O)[C@@H](N)Cc1ccc(O)c(O)c1
InChIInChI=1S/C19H22N2O7/c1-28-19(27)13(7-11-3-5-15(23)17(25)9-11)21-18(26)12(20)6-10-2-4-14(22)16(24)8-10/h2-5,8-9,12-13,22-25H,6-7,20H2,1H3,(H,21,26)/t12-,13-/m0/s1
InChIKeyBMIDBQAJCHOTOL-STQMWFEESA-N
XLogP0.28
TPSA162.34 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.39
LogP ≤ 50.28
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'}

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Related Compounds

methyl (2S)-2-[[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]amino]-3-phenylpropanoate
CID 22788087
(3S)-3-amino-4-[[(2S)-3-(3,4-dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 73350116
ethyl (2S)-2-[[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]amino]-3-(3,4-dihydroxyphenyl)propanoate
CID 22788075
methyl (2S)-2-acetamido-3-(3,4-dihydroxyphenyl)propanoate
CID 57243303
methyl 2-[[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]amino]propanoate
CID 61497688
methyl (2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(3,4-dihydroxyphenyl)propanoate
CID 25194669
actinium;methyl 3-(3,4-dihydroxyphenyl)-2-[[3-[[1-(3,4-dihydroxyphenyl)-3-oxobutan-2-yl]amino]-3-oxopropanoyl]amino]propanoate
CID 59047661
methyl (2S)-2-[[(2S,3R)-2-amino-3-phenylbutanoyl]amino]-3-(3,4-dihydroxyphenyl)propanoate
CID 16719165
methyl (2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 10663892
methyl 2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoate;hydrobromide
CID 70618594
(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-(3-methylpentan-2-yl)propanamide
CID 61464230
methyl 2-[(1-aminocyclohexanecarbonyl)amino]-3-(3,4-dihydroxyphenyl)propanoate
CID 74316393

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]amino]-3-(3,4-dihydroxyphenyl)propanoate?
The IUPAC name of methyl (2S)-2-[[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]amino]-3-(3,4-dihydroxyphenyl)propanoate (CID 22788076) is methyl (2S)-2-[[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]amino]-3-(3,4-dihydroxyphenyl)propanoate.
What is the SMILES notation for methyl (2S)-2-[[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]amino]-3-(3,4-dihydroxyphenyl)propanoate?
The canonical SMILES for methyl (2S)-2-[[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]amino]-3-(3,4-dihydroxyphenyl)propanoate is COC(=O)[C@H](Cc1ccc(O)c(O)c1)NC(=O)[C@@H](N)Cc1ccc(O)c(O)c1.
What is the InChIKey of methyl (2S)-2-[[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]amino]-3-(3,4-dihydroxyphenyl)propanoate?
The InChIKey is BMIDBQAJCHOTOL-STQMWFEESA-N. The full InChI is InChI=1S/C19H22N2O7/c1-28-19(27)13(7-11-3-5-15(23)17(25)9-11)21-18(26)12(20)6-10-2-4-14(22)16(24)8-10/h2-5,8-9,12-13,22-25H,6-7,20H2,1H3,(H,21,26)/t12-,13-/m0/s1.
What are the key properties of methyl (2S)-2-[[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]amino]-3-(3,4-dihydroxyphenyl)propanoate?
methyl (2S)-2-[[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]amino]-3-(3,4-dihydroxyphenyl)propanoate has a molecular weight of 390.39 g/mol, XLogP of 0.28, 7 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]amino]-3-(3,4-dihydroxyphenyl)propanoate is sourced from PubChem (CID 22788076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).