2-[[2-(6,7-dimethoxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]-2-(4-hydroxyphenyl)acetic acid

C22H21NO8 — CID 3819030

IUPAC2-[[2-(6,7-dimethoxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]-2-(4-hydroxyphenyl)acetic acid
SMILESCOc1cc2oc(=O)c(CC(=O)NC(C(=O)O)c3ccc(O)cc3)c(C)c2cc1OC
InChIInChI=1S/C22H21NO8/c1-11-14-8-17(29-2)18(30-3)10-16(14)31-22(28)15(11)9-19(25)23-20(21(26)27)12-4-6-13(24)7-5-12/h4-8,10,20,24H,9H2,1-3H3,(H,23,25)(H,26,27)
InChIKeyDGQAISFFFPORKV-UHFFFAOYSA-N
MW427.41 g/mol
LogP2.31
Rot. Bonds7

About 2-[[2-(6,7-dimethoxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]-2-(4-hydroxyphenyl)acetic acid

2-[[2-(6,7-dimethoxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]-2-(4-hydroxyphenyl)acetic acid (PubChem CID 3819030) has the molecular formula C22H21NO8 and a molecular weight of 427.41 g/mol. Its IUPAC name is 2-[[2-(6,7-dimethoxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]-2-(4-hydroxyphenyl)acetic acid.

Molecular Properties

Compound Name2-[[2-(6,7-dimethoxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]-2-(4-hydroxyphenyl)acetic acid
PubChem CID3819030
Molecular FormulaC22H21NO8
Molecular Weight427.41 g/mol
Exact Mass427.13
IUPAC Name2-[[2-(6,7-dimethoxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]-2-(4-hydroxyphenyl)acetic acid
SMILESCOc1cc2oc(=O)c(CC(=O)NC(C(=O)O)c3ccc(O)cc3)c(C)c2cc1OC
InChIInChI=1S/C22H21NO8/c1-11-14-8-17(29-2)18(30-3)10-16(14)31-22(28)15(11)9-19(25)23-20(21(26)27)12-4-6-13(24)7-5-12/h4-8,10,20,24H,9H2,1-3H3,(H,23,25)(H,26,27)
InChIKeyDGQAISFFFPORKV-UHFFFAOYSA-N
XLogP2.31
TPSA135.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.41
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

3-(4-chlorophenyl)-2-[[2-(6,7-dimethoxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]propanoic acid
CID 3790110
2-[[2-(5,7-dimethoxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]-2-phenylacetic acid
CID 4303543
(2S)-2-[[2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]propanoic acid
CID 5417121
2-[[2-(6-chloro-7-methoxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid
CID 4834312
(2S)-2-[3-(7-hydroxy-4-methyl-2-oxochromen-3-yl)propanoylamino]-2-phenylacetic acid
CID 6568880
2-[[2-(6-chloro-7-methoxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]-3-(4-chlorophenyl)propanoic acid
CID 3789070
(2S,3R)-2-[[2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]-3-methylpentanoic acid
CID 5417125
(2S)-2-[[2-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)acetyl]amino]-2-phenylacetic acid
CID 6569377
(2R)-2-[[2-[3-(4-fluorophenyl)-5-methyl-7-oxofuro[3,2-g]chromen-6-yl]acetyl]amino]-2-phenylacetic acid
CID 6352026
2-phenyl-2-[[2-(2,3,5,9-tetramethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]amino]acetic acid
CID 4594138
N-[(2,4-dimethoxyphenyl)methyl]-2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)acetamide
CID 6236159
(2R)-2-[[2-(7-methoxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]pentanoic acid
CID 907922

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(6,7-dimethoxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]-2-(4-hydroxyphenyl)acetic acid?
The IUPAC name of 2-[[2-(6,7-dimethoxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]-2-(4-hydroxyphenyl)acetic acid (CID 3819030) is 2-[[2-(6,7-dimethoxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]-2-(4-hydroxyphenyl)acetic acid.
What is the SMILES notation for 2-[[2-(6,7-dimethoxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]-2-(4-hydroxyphenyl)acetic acid?
The canonical SMILES for 2-[[2-(6,7-dimethoxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]-2-(4-hydroxyphenyl)acetic acid is COc1cc2oc(=O)c(CC(=O)NC(C(=O)O)c3ccc(O)cc3)c(C)c2cc1OC.
What is the InChIKey of 2-[[2-(6,7-dimethoxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]-2-(4-hydroxyphenyl)acetic acid?
The InChIKey is DGQAISFFFPORKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO8/c1-11-14-8-17(29-2)18(30-3)10-16(14)31-22(28)15(11)9-19(25)23-20(21(26)27)12-4-6-13(24)7-5-12/h4-8,10,20,24H,9H2,1-3H3,(H,23,25)(H,26,27).
What are the key properties of 2-[[2-(6,7-dimethoxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]-2-(4-hydroxyphenyl)acetic acid?
2-[[2-(6,7-dimethoxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]-2-(4-hydroxyphenyl)acetic acid has a molecular weight of 427.41 g/mol, XLogP of 2.31, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(6,7-dimethoxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]-2-(4-hydroxyphenyl)acetic acid is sourced from PubChem (CID 3819030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).