2-[[2-(5,7-dimethoxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]-3-methylbutanoic acid

C19H23NO7 — CID 3791578

IUPAC2-[[2-(5,7-dimethoxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]-3-methylbutanoic acid
SMILESCOc1cc(OC)c2c(C)c(CC(=O)NC(C(=O)O)C(C)C)c(=O)oc2c1
InChIInChI=1S/C19H23NO7/c1-9(2)17(18(22)23)20-15(21)8-12-10(3)16-13(26-5)6-11(25-4)7-14(16)27-19(12)24/h6-7,9,17H,8H2,1-5H3,(H,20,21)(H,22,23)
InChIKeyGHNNUFODVVVLKM-UHFFFAOYSA-N
MW377.39 g/mol
LogP1.89
Rot. Bonds7

About 2-[[2-(5,7-dimethoxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]-3-methylbutanoic acid

2-[[2-(5,7-dimethoxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]-3-methylbutanoic acid (PubChem CID 3791578) has the molecular formula C19H23NO7 and a molecular weight of 377.39 g/mol. Its IUPAC name is 2-[[2-(5,7-dimethoxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[2-(5,7-dimethoxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]-3-methylbutanoic acid
PubChem CID3791578
Molecular FormulaC19H23NO7
Molecular Weight377.39 g/mol
Exact Mass377.15
IUPAC Name2-[[2-(5,7-dimethoxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]-3-methylbutanoic acid
SMILESCOc1cc(OC)c2c(C)c(CC(=O)NC(C(=O)O)C(C)C)c(=O)oc2c1
InChIInChI=1S/C19H23NO7/c1-9(2)17(18(22)23)20-15(21)8-12-10(3)16-13(26-5)6-11(25-4)7-14(16)27-19(12)24/h6-7,9,17H,8H2,1-5H3,(H,20,21)(H,22,23)
InChIKeyGHNNUFODVVVLKM-UHFFFAOYSA-N
XLogP1.89
TPSA115.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.39
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-(5,7-dimethoxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]-2-phenylacetic acid
CID 4303543
2-(5,7-dimethoxy-4-methyl-2-oxochromen-3-yl)-N-(4-fluorophenyl)acetamide
CID 4971132
2-(5,7-dimethoxy-4-methyl-2-oxochromen-3-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 4837385
2-(5,7-dimethoxy-4-methyl-2-oxochromen-3-yl)-N-(2-pyrrol-1-ylethyl)acetamide
CID 56763626
(2S,3R)-2-[[2-(5-hydroxy-4,7-dimethyl-2-oxochromen-3-yl)acetyl]amino]-3-methylpentanoic acid
CID 6352141
N-(3-chlorophenyl)-2-(5,7-dimethoxy-4-methyl-2-oxochromen-3-yl)acetamide
CID 4970017
2-(5-methoxy-4,7-dimethyl-2-oxochromen-3-yl)-N-(3-methylbutyl)acetamide
CID 4967829
2-[[2-(3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]amino]-3-methylbutanoic acid
CID 3751099
2-(5,7-dimethoxy-4-methyl-2-oxochromen-3-yl)-N-(1-methylindol-4-yl)acetamide
CID 52905120
2-(5,7-dimethoxy-4-methyl-2-oxochromen-3-yl)-N-[2-(1H-indol-3-yl)ethyl]acetamide
CID 4964394
2-[[2-[[2-[[2-(5-methoxy-4,7-dimethyl-2-oxochromen-3-yl)acetyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 73256098
(2S,3R)-2-[[2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]-3-methylpentanoic acid
CID 5417125

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(5,7-dimethoxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]-3-methylbutanoic acid?
The IUPAC name of 2-[[2-(5,7-dimethoxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]-3-methylbutanoic acid (CID 3791578) is 2-[[2-(5,7-dimethoxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[2-(5,7-dimethoxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]-3-methylbutanoic acid?
The canonical SMILES for 2-[[2-(5,7-dimethoxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]-3-methylbutanoic acid is COc1cc(OC)c2c(C)c(CC(=O)NC(C(=O)O)C(C)C)c(=O)oc2c1.
What is the InChIKey of 2-[[2-(5,7-dimethoxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]-3-methylbutanoic acid?
The InChIKey is GHNNUFODVVVLKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO7/c1-9(2)17(18(22)23)20-15(21)8-12-10(3)16-13(26-5)6-11(25-4)7-14(16)27-19(12)24/h6-7,9,17H,8H2,1-5H3,(H,20,21)(H,22,23).
What are the key properties of 2-[[2-(5,7-dimethoxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]-3-methylbutanoic acid?
2-[[2-(5,7-dimethoxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]-3-methylbutanoic acid has a molecular weight of 377.39 g/mol, XLogP of 1.89, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(5,7-dimethoxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 3791578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).