3-[3,4-dihydro-1H-isochromene-1-carbonyl(ethyl)amino]-2-methylpropanoic acid

C16H21NO4 — CID 62827746

IUPAC3-[3,4-dihydro-1H-isochromene-1-carbonyl(ethyl)amino]-2-methylpropanoic acid
SMILESCCN(CC(C)C(=O)O)C(=O)C1OCCc2ccccc21
InChIInChI=1S/C16H21NO4/c1-3-17(10-11(2)16(19)20)15(18)14-13-7-5-4-6-12(13)8-9-21-14/h4-7,11,14H,3,8-10H2,1-2H3,(H,19,20)
InChIKeyHOXUYGKSNILTLF-UHFFFAOYSA-N
MW291.35 g/mol
LogP1.87
Rot. Bonds5

About 3-[3,4-dihydro-1H-isochromene-1-carbonyl(ethyl)amino]-2-methylpropanoic acid

3-[3,4-dihydro-1H-isochromene-1-carbonyl(ethyl)amino]-2-methylpropanoic acid (PubChem CID 62827746) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is 3-[3,4-dihydro-1H-isochromene-1-carbonyl(ethyl)amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[3,4-dihydro-1H-isochromene-1-carbonyl(ethyl)amino]-2-methylpropanoic acid
PubChem CID62827746
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name3-[3,4-dihydro-1H-isochromene-1-carbonyl(ethyl)amino]-2-methylpropanoic acid
SMILESCCN(CC(C)C(=O)O)C(=O)C1OCCc2ccccc21
InChIInChI=1S/C16H21NO4/c1-3-17(10-11(2)16(19)20)15(18)14-13-7-5-4-6-12(13)8-9-21-14/h4-7,11,14H,3,8-10H2,1-2H3,(H,19,20)
InChIKeyHOXUYGKSNILTLF-UHFFFAOYSA-N
XLogP1.87
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[butan-2-yl(3,4-dihydro-1H-isochromene-1-carbonyl)amino]acetic acid
CID 60984955
N-ethyl-N-(pyrrolidin-2-ylmethyl)-3,4-dihydro-1H-isochromene-1-carboxamide
CID 106609122
3-[2,3-dihydro-1-benzothiophene-3-carbonyl(ethyl)amino]-2-methylpropanoic acid
CID 79212775
(2S)-2-(3,4-dihydro-1H-isochromene-1-carbonylamino)-3-methylpentanoic acid
CID 61172590
N-(2-aminoethyl)-N-(2-phenylethyl)-3,4-dihydro-1H-isochromene-1-carboxamide
CID 120884804
3-[2,3-dihydro-1H-inden-1-yl(ethyl)amino]-2-methylpropanoic acid
CID 65061323
2-(3,4-dihydro-1H-isochromene-1-carbonylamino)-3-hydroxypropanoic acid
CID 54884048
N-(3-amino-4-methylpentyl)-N-methyl-3,4-dihydro-1H-isochromene-1-carboxamide;hydrochloride
CID 119995087
3-[1,3-dihydroisoindole-2-carbonyl(ethyl)amino]-2-methylpropanoic acid
CID 62853763
ethyl 3,4-dihydro-1H-isochromene-1-carboxylate
CID 12511862
N-(2-amino-1-cyclopropylethyl)-N-methyl-3,4-dihydro-1H-isochromene-1-carboxamide
CID 116651619
4-[[[(1S)-3,4-dihydro-1H-isochromene-1-carbonyl]-methylamino]methyl]benzoic acid
CID 124684427

Frequently Asked Questions

What is the IUPAC name of 3-[3,4-dihydro-1H-isochromene-1-carbonyl(ethyl)amino]-2-methylpropanoic acid?
The IUPAC name of 3-[3,4-dihydro-1H-isochromene-1-carbonyl(ethyl)amino]-2-methylpropanoic acid (CID 62827746) is 3-[3,4-dihydro-1H-isochromene-1-carbonyl(ethyl)amino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[3,4-dihydro-1H-isochromene-1-carbonyl(ethyl)amino]-2-methylpropanoic acid?
The canonical SMILES for 3-[3,4-dihydro-1H-isochromene-1-carbonyl(ethyl)amino]-2-methylpropanoic acid is CCN(CC(C)C(=O)O)C(=O)C1OCCc2ccccc21.
What is the InChIKey of 3-[3,4-dihydro-1H-isochromene-1-carbonyl(ethyl)amino]-2-methylpropanoic acid?
The InChIKey is HOXUYGKSNILTLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c1-3-17(10-11(2)16(19)20)15(18)14-13-7-5-4-6-12(13)8-9-21-14/h4-7,11,14H,3,8-10H2,1-2H3,(H,19,20).
What are the key properties of 3-[3,4-dihydro-1H-isochromene-1-carbonyl(ethyl)amino]-2-methylpropanoic acid?
3-[3,4-dihydro-1H-isochromene-1-carbonyl(ethyl)amino]-2-methylpropanoic acid has a molecular weight of 291.35 g/mol, XLogP of 1.87, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,4-dihydro-1H-isochromene-1-carbonyl(ethyl)amino]-2-methylpropanoic acid is sourced from PubChem (CID 62827746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).