4-[[[(1S)-3,4-dihydro-1H-isochromene-1-carbonyl]-methylamino]methyl]benzoic acid

C19H19NO4 — CID 124684427

IUPAC4-[[[(1S)-3,4-dihydro-1H-isochromene-1-carbonyl]-methylamino]methyl]benzoic acid
SMILESCN(Cc1ccc(C(=O)O)cc1)C(=O)[C@H]1OCCc2ccccc21
InChIInChI=1S/C19H19NO4/c1-20(12-13-6-8-15(9-7-13)19(22)23)18(21)17-16-5-3-2-4-14(16)10-11-24-17/h2-9,17H,10-12H2,1H3,(H,22,23)/t17-/m0/s1
InChIKeyZMBGXURCYUYIBY-KRWDZBQOSA-N
MW325.36 g/mol
LogP2.66
Rot. Bonds4

About 4-[[[(1S)-3,4-dihydro-1H-isochromene-1-carbonyl]-methylamino]methyl]benzoic acid

4-[[[(1S)-3,4-dihydro-1H-isochromene-1-carbonyl]-methylamino]methyl]benzoic acid (PubChem CID 124684427) has the molecular formula C19H19NO4 and a molecular weight of 325.36 g/mol. Its IUPAC name is 4-[[[(1S)-3,4-dihydro-1H-isochromene-1-carbonyl]-methylamino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[(1S)-3,4-dihydro-1H-isochromene-1-carbonyl]-methylamino]methyl]benzoic acid
PubChem CID124684427
Molecular FormulaC19H19NO4
Molecular Weight325.36 g/mol
Exact Mass325.13
IUPAC Name4-[[[(1S)-3,4-dihydro-1H-isochromene-1-carbonyl]-methylamino]methyl]benzoic acid
SMILESCN(Cc1ccc(C(=O)O)cc1)C(=O)[C@H]1OCCc2ccccc21
InChIInChI=1S/C19H19NO4/c1-20(12-13-6-8-15(9-7-13)19(22)23)18(21)17-16-5-3-2-4-14(16)10-11-24-17/h2-9,17H,10-12H2,1H3,(H,22,23)/t17-/m0/s1
InChIKeyZMBGXURCYUYIBY-KRWDZBQOSA-N
XLogP2.66
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(4-chlorophenyl)methyl]-N-methyl-3,4-dihydro-1H-isochromene-1-carboxamide
CID 126788961
4-[(3,4-dihydro-1H-isochromene-1-carbonylamino)methyl]benzoic acid
CID 119994931
4-[[[(1S)-3,4-dihydro-1H-isochromene-1-carbonyl]amino]methyl]benzoic acid
CID 124626878
4-[[methyl-[2-(1,2,3,4-tetrahydronaphthalen-1-yl)acetyl]amino]methyl]benzoic acid
CID 119226040
N-(3-amino-4-methylpentyl)-N-methyl-3,4-dihydro-1H-isochromene-1-carboxamide;hydrochloride
CID 119995087
(1S)-N-(3-hydroxypropyl)-N-(pyridin-4-ylmethyl)-3,4-dihydro-1H-isochromene-1-carboxamide
CID 97329073
1-(3,4-dihydro-1H-isochromen-1-yl)-2-(4-ethylphenyl)ethanone
CID 105081743
1-(3,4-dihydro-1H-isochromen-1-yl)-2,2-dimethylpropan-1-one
CID 105098669
2-[butan-2-yl(3,4-dihydro-1H-isochromene-1-carbonyl)amino]acetic acid
CID 60984955
3-[3,4-dihydro-1H-isochromene-1-carbonyl(ethyl)amino]-2-methylpropanoic acid
CID 62827746
N-(2-aminoethyl)-N-(2-phenylethyl)-3,4-dihydro-1H-isochromene-1-carboxamide
CID 120884804
N-(2-amino-1-cyclopropylethyl)-N-methyl-3,4-dihydro-1H-isochromene-1-carboxamide
CID 116651619

Frequently Asked Questions

What is the IUPAC name of 4-[[[(1S)-3,4-dihydro-1H-isochromene-1-carbonyl]-methylamino]methyl]benzoic acid?
The IUPAC name of 4-[[[(1S)-3,4-dihydro-1H-isochromene-1-carbonyl]-methylamino]methyl]benzoic acid (CID 124684427) is 4-[[[(1S)-3,4-dihydro-1H-isochromene-1-carbonyl]-methylamino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[(1S)-3,4-dihydro-1H-isochromene-1-carbonyl]-methylamino]methyl]benzoic acid?
The canonical SMILES for 4-[[[(1S)-3,4-dihydro-1H-isochromene-1-carbonyl]-methylamino]methyl]benzoic acid is CN(Cc1ccc(C(=O)O)cc1)C(=O)[C@H]1OCCc2ccccc21.
What is the InChIKey of 4-[[[(1S)-3,4-dihydro-1H-isochromene-1-carbonyl]-methylamino]methyl]benzoic acid?
The InChIKey is ZMBGXURCYUYIBY-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H19NO4/c1-20(12-13-6-8-15(9-7-13)19(22)23)18(21)17-16-5-3-2-4-14(16)10-11-24-17/h2-9,17H,10-12H2,1H3,(H,22,23)/t17-/m0/s1.
What are the key properties of 4-[[[(1S)-3,4-dihydro-1H-isochromene-1-carbonyl]-methylamino]methyl]benzoic acid?
4-[[[(1S)-3,4-dihydro-1H-isochromene-1-carbonyl]-methylamino]methyl]benzoic acid has a molecular weight of 325.36 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(1S)-3,4-dihydro-1H-isochromene-1-carbonyl]-methylamino]methyl]benzoic acid is sourced from PubChem (CID 124684427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).