(2S)-2-[[3-[(2S)-2-aminopropanoyl]oxy-2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxycarbonylamino]propanoic acid

C22H20N2O11 — CID 142727084

IUPAC(2S)-2-[[3-[(2S)-2-aminopropanoyl]oxy-2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxycarbonylamino]propanoic acid
SMILESC[C@H](N)C(=O)Oc1c(-c2ccc(O)c(O)c2)oc2cc(OC(=O)N[C@@H](C)C(=O)O)cc(O)c2c1=O
InChIInChI=1S/C22H20N2O11/c1-8(23)21(31)35-19-17(28)16-14(27)6-11(33-22(32)24-9(2)20(29)30)7-15(16)34-18(19)10-3-4-12(25)13(26)5-10/h3-9,25-27H,23H2,1-2H3,(H,24,32)(H,29,30)/t8-,9-/m0/s1
InChIKeyCZXZYWUIRCCOLT-IUCAKERBSA-N
MW488.41 g/mol
LogP1.39
Rot. Bonds6

About (2S)-2-[[3-[(2S)-2-aminopropanoyl]oxy-2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxycarbonylamino]propanoic acid

(2S)-2-[[3-[(2S)-2-aminopropanoyl]oxy-2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxycarbonylamino]propanoic acid (PubChem CID 142727084) has the molecular formula C22H20N2O11 and a molecular weight of 488.41 g/mol. Its IUPAC name is (2S)-2-[[3-[(2S)-2-aminopropanoyl]oxy-2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[3-[(2S)-2-aminopropanoyl]oxy-2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxycarbonylamino]propanoic acid
PubChem CID142727084
Molecular FormulaC22H20N2O11
Molecular Weight488.41 g/mol
Exact Mass488.11
IUPAC Name(2S)-2-[[3-[(2S)-2-aminopropanoyl]oxy-2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxycarbonylamino]propanoic acid
SMILESC[C@H](N)C(=O)Oc1c(-c2ccc(O)c(O)c2)oc2cc(OC(=O)N[C@@H](C)C(=O)O)cc(O)c2c1=O
InChIInChI=1S/C22H20N2O11/c1-8(23)21(31)35-19-17(28)16-14(27)6-11(33-22(32)24-9(2)20(29)30)7-15(16)34-18(19)10-3-4-12(25)13(26)5-10/h3-9,25-27H,23H2,1-2H3,(H,24,32)(H,29,30)/t8-,9-/m0/s1
InChIKeyCZXZYWUIRCCOLT-IUCAKERBSA-N
XLogP1.39
TPSA218.85 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500488.41
LogP ≤ 51.39
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

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

[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 42632254
[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl] 2-methylpropanoate
CID 5482939
(4S)-4-amino-5-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-5-oxopentanoic acid
CID 142727079
[4-(5-hydroxy-3,7-dimethoxy-4-oxochromen-2-yl)-2-methoxyphenyl] (2S)-2-aminopropanoate;hydrobromide
CID 70553165
[2-[3,4-bis(phenylmethoxy)phenyl]-5-hydroxy-4-oxo-7-phenylmethoxychromen-3-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 42632023
[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl] butanoate
CID 5482938
[2-(3,4-dihydroxyphenyl)-3-(2,2-dimethylpropanoyloxymethoxy)-5-hydroxy-4-oxochromen-7-yl]oxymethyl 2,2-dimethylpropanoate
CID 56955877
2-(3,4-dihydroxyphenyl)-5-hydroxy-3,7-bis(phenylmethoxy)chromen-4-one
CID 11443055
2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxyacetic acid
CID 44592336
3-[[(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-3-methoxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid
CID 101010455
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-propoxychromen-4-one
CID 91669171
methyl 2-[2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-4-oxochromen-7-yl]oxyacetate
CID 44592398

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[3-[(2S)-2-aminopropanoyl]oxy-2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxycarbonylamino]propanoic acid?
The IUPAC name of (2S)-2-[[3-[(2S)-2-aminopropanoyl]oxy-2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxycarbonylamino]propanoic acid (CID 142727084) is (2S)-2-[[3-[(2S)-2-aminopropanoyl]oxy-2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxycarbonylamino]propanoic acid.
What is the SMILES notation for (2S)-2-[[3-[(2S)-2-aminopropanoyl]oxy-2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxycarbonylamino]propanoic acid?
The canonical SMILES for (2S)-2-[[3-[(2S)-2-aminopropanoyl]oxy-2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxycarbonylamino]propanoic acid is C[C@H](N)C(=O)Oc1c(-c2ccc(O)c(O)c2)oc2cc(OC(=O)N[C@@H](C)C(=O)O)cc(O)c2c1=O.
What is the InChIKey of (2S)-2-[[3-[(2S)-2-aminopropanoyl]oxy-2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxycarbonylamino]propanoic acid?
The InChIKey is CZXZYWUIRCCOLT-IUCAKERBSA-N. The full InChI is InChI=1S/C22H20N2O11/c1-8(23)21(31)35-19-17(28)16-14(27)6-11(33-22(32)24-9(2)20(29)30)7-15(16)34-18(19)10-3-4-12(25)13(26)5-10/h3-9,25-27H,23H2,1-2H3,(H,24,32)(H,29,30)/t8-,9-/m0/s1.
What are the key properties of (2S)-2-[[3-[(2S)-2-aminopropanoyl]oxy-2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxycarbonylamino]propanoic acid?
(2S)-2-[[3-[(2S)-2-aminopropanoyl]oxy-2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxycarbonylamino]propanoic acid has a molecular weight of 488.41 g/mol, XLogP of 1.39, 6 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[3-[(2S)-2-aminopropanoyl]oxy-2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxycarbonylamino]propanoic acid is sourced from PubChem (CID 142727084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).