methyl 2-(2H-chromene-3-carbonylamino)-3-methylbutanoate

C16H19NO4 — CID 75856990

IUPACmethyl 2-(2H-chromene-3-carbonylamino)-3-methylbutanoate
SMILESCOC(=O)C(NC(=O)C1=Cc2ccccc2OC1)C(C)C
InChIInChI=1S/C16H19NO4/c1-10(2)14(16(19)20-3)17-15(18)12-8-11-6-4-5-7-13(11)21-9-12/h4-8,10,14H,9H2,1-3H3,(H,17,18)
InChIKeyVDISMDFCNALRHK-UHFFFAOYSA-N
MW289.33 g/mol
LogP1.78
Rot. Bonds4

About methyl 2-(2H-chromene-3-carbonylamino)-3-methylbutanoate

methyl 2-(2H-chromene-3-carbonylamino)-3-methylbutanoate (PubChem CID 75856990) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is methyl 2-(2H-chromene-3-carbonylamino)-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-(2H-chromene-3-carbonylamino)-3-methylbutanoate
PubChem CID75856990
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Namemethyl 2-(2H-chromene-3-carbonylamino)-3-methylbutanoate
SMILESCOC(=O)C(NC(=O)C1=Cc2ccccc2OC1)C(C)C
InChIInChI=1S/C16H19NO4/c1-10(2)14(16(19)20-3)17-15(18)12-8-11-6-4-5-7-13(11)21-9-12/h4-8,10,14H,9H2,1-3H3,(H,17,18)
InChIKeyVDISMDFCNALRHK-UHFFFAOYSA-N
XLogP1.78
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 2-(2H-chromene-3-carbonylamino)-3-methylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(2H-chromene-3-carbonylamino)butanoic acid
CID 119220849
N-methyl-2H-chromene-3-carboxamide
CID 13029267
N-[4-(2-methylpropanoylamino)phenyl]-2H-chromene-3-carboxamide
CID 26782775
(2R)-3-(2H-chromene-3-carbonylamino)-2-methylpropanoic acid
CID 124689247
2-(2H-chromene-3-carbonylamino)-2-cyclopropylacetic acid
CID 119213336
N-(3-hydroxybutyl)-2H-chromene-3-carboxamide
CID 111429331
N-(3-hydroxy-2,2,4-trimethylpentyl)-2H-chromene-3-carboxamide
CID 109381132
N-[1-(1,3-benzoxazol-2-yl)ethyl]-2H-chromene-3-carboxamide
CID 110278878
[(2S)-1-amino-1-oxopropan-2-yl] 2H-chromene-3-carboxylate
CID 8745641
methyl 2-(2H-chromene-3-carbonylamino)benzoate
CID 7464984
N-[(1R)-2-amino-1-(4-chlorophenyl)-2-oxoethyl]-2H-chromene-3-carboxamide
CID 95981582
N-(4-acetamidophenyl)-2H-chromene-3-carboxamide
CID 7465016

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2H-chromene-3-carbonylamino)-3-methylbutanoate?
The IUPAC name of methyl 2-(2H-chromene-3-carbonylamino)-3-methylbutanoate (CID 75856990) is methyl 2-(2H-chromene-3-carbonylamino)-3-methylbutanoate.
What is the SMILES notation for methyl 2-(2H-chromene-3-carbonylamino)-3-methylbutanoate?
The canonical SMILES for methyl 2-(2H-chromene-3-carbonylamino)-3-methylbutanoate is COC(=O)C(NC(=O)C1=Cc2ccccc2OC1)C(C)C.
What is the InChIKey of methyl 2-(2H-chromene-3-carbonylamino)-3-methylbutanoate?
The InChIKey is VDISMDFCNALRHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO4/c1-10(2)14(16(19)20-3)17-15(18)12-8-11-6-4-5-7-13(11)21-9-12/h4-8,10,14H,9H2,1-3H3,(H,17,18).
What are the key properties of methyl 2-(2H-chromene-3-carbonylamino)-3-methylbutanoate?
methyl 2-(2H-chromene-3-carbonylamino)-3-methylbutanoate has a molecular weight of 289.33 g/mol, XLogP of 1.78, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2H-chromene-3-carbonylamino)-3-methylbutanoate is sourced from PubChem (CID 75856990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).