2-methyl-2-[(7-methyl-2-oxochromen-4-yl)methylamino]butanoic acid

C16H19NO4 — CID 79788878

IUPAC2-methyl-2-[(7-methyl-2-oxochromen-4-yl)methylamino]butanoic acid
SMILESCCC(C)(NCc1cc(=O)oc2cc(C)ccc12)C(=O)O
InChIInChI=1S/C16H19NO4/c1-4-16(3,15(19)20)17-9-11-8-14(18)21-13-7-10(2)5-6-12(11)13/h5-8,17H,4,9H2,1-3H3,(H,19,20)
InChIKeyYCKBEMWVZSXTSV-UHFFFAOYSA-N
MW289.33 g/mol
LogP2.44
Rot. Bonds5

About 2-methyl-2-[(7-methyl-2-oxochromen-4-yl)methylamino]butanoic acid

2-methyl-2-[(7-methyl-2-oxochromen-4-yl)methylamino]butanoic acid (PubChem CID 79788878) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is 2-methyl-2-[(7-methyl-2-oxochromen-4-yl)methylamino]butanoic acid.

Molecular Properties

Compound Name2-methyl-2-[(7-methyl-2-oxochromen-4-yl)methylamino]butanoic acid
PubChem CID79788878
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Name2-methyl-2-[(7-methyl-2-oxochromen-4-yl)methylamino]butanoic acid
SMILESCCC(C)(NCc1cc(=O)oc2cc(C)ccc12)C(=O)O
InChIInChI=1S/C16H19NO4/c1-4-16(3,15(19)20)17-9-11-8-14(18)21-13-7-10(2)5-6-12(11)13/h5-8,17H,4,9H2,1-3H3,(H,19,20)
InChIKeyYCKBEMWVZSXTSV-UHFFFAOYSA-N
XLogP2.44
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(7-bromo-2-oxochromen-4-yl)methylamino]-2-methylbutanoic acid
CID 79790711
7-methyl-4-(methylaminomethyl)chromen-2-one
CID 27153679
3-(7-methyl-2-oxochromen-4-yl)-2-oxopropanoic acid
CID 12820491
2-(7-methyl-2-oxochromen-4-yl)-N-propan-2-ylacetamide
CID 40805355
2-[(7-methyl-2-oxochromen-4-yl)methylsulfanyl]acetic acid
CID 43091417
2-(7-methyl-2-oxochromen-4-yl)acetate
CID 4257034
4-[(4-fluoroanilino)methyl]-7-methylchromen-2-one
CID 25146135
ethyl 2-[(7-methyl-2-oxochromen-4-yl)methylsulfanyl]acetate
CID 11609010
2-(7-methyl-2-oxochromen-4-yl)-N-(2-phenylethyl)acetamide
CID 41180238
ethyl 2-[(7-methyl-2-oxochromen-4-yl)methylsulfonyl]acetate
CID 11623988
4-[[[(1S)-2,2-dimethyl-1-thiophen-2-ylpropyl]amino]methyl]-7-methylchromen-2-one
CID 94454335
4-[[(2,2-dimethyl-1-thiophen-2-ylpropyl)amino]methyl]-7-methylchromen-2-one
CID 71887630

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[(7-methyl-2-oxochromen-4-yl)methylamino]butanoic acid?
The IUPAC name of 2-methyl-2-[(7-methyl-2-oxochromen-4-yl)methylamino]butanoic acid (CID 79788878) is 2-methyl-2-[(7-methyl-2-oxochromen-4-yl)methylamino]butanoic acid.
What is the SMILES notation for 2-methyl-2-[(7-methyl-2-oxochromen-4-yl)methylamino]butanoic acid?
The canonical SMILES for 2-methyl-2-[(7-methyl-2-oxochromen-4-yl)methylamino]butanoic acid is CCC(C)(NCc1cc(=O)oc2cc(C)ccc12)C(=O)O.
What is the InChIKey of 2-methyl-2-[(7-methyl-2-oxochromen-4-yl)methylamino]butanoic acid?
The InChIKey is YCKBEMWVZSXTSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO4/c1-4-16(3,15(19)20)17-9-11-8-14(18)21-13-7-10(2)5-6-12(11)13/h5-8,17H,4,9H2,1-3H3,(H,19,20).
What are the key properties of 2-methyl-2-[(7-methyl-2-oxochromen-4-yl)methylamino]butanoic acid?
2-methyl-2-[(7-methyl-2-oxochromen-4-yl)methylamino]butanoic acid has a molecular weight of 289.33 g/mol, XLogP of 2.44, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[(7-methyl-2-oxochromen-4-yl)methylamino]butanoic acid is sourced from PubChem (CID 79788878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).