3-[(3,4-dihydro-1H-isochromene-1-carbonylamino)methyl]pentanoic acid

C16H21NO4 — CID 81064141

IUPAC3-[(3,4-dihydro-1H-isochromene-1-carbonylamino)methyl]pentanoic acid
SMILESCCC(CNC(=O)C1OCCc2ccccc21)CC(=O)O
InChIInChI=1S/C16H21NO4/c1-2-11(9-14(18)19)10-17-16(20)15-13-6-4-3-5-12(13)7-8-21-15/h3-6,11,15H,2,7-10H2,1H3,(H,17,20)(H,18,19)
InChIKeyYAWCCRFDEOCIIE-UHFFFAOYSA-N
MW291.35 g/mol
LogP1.92
Rot. Bonds6

About 3-[(3,4-dihydro-1H-isochromene-1-carbonylamino)methyl]pentanoic acid

3-[(3,4-dihydro-1H-isochromene-1-carbonylamino)methyl]pentanoic acid (PubChem CID 81064141) 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-carbonylamino)methyl]pentanoic acid.

Molecular Properties

Compound Name3-[(3,4-dihydro-1H-isochromene-1-carbonylamino)methyl]pentanoic acid
PubChem CID81064141
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name3-[(3,4-dihydro-1H-isochromene-1-carbonylamino)methyl]pentanoic acid
SMILESCCC(CNC(=O)C1OCCc2ccccc21)CC(=O)O
InChIInChI=1S/C16H21NO4/c1-2-11(9-14(18)19)10-17-16(20)15-13-6-4-3-5-12(13)7-8-21-15/h3-6,11,15H,2,7-10H2,1H3,(H,17,20)(H,18,19)
InChIKeyYAWCCRFDEOCIIE-UHFFFAOYSA-N
XLogP1.92
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-amino-2-phenylethyl)-3,4-dihydro-1H-isochromene-1-carboxamide;hydrochloride
CID 119041543
(2S)-2-(3,4-dihydro-1H-isochromene-1-carbonylamino)-3-methylpentanoic acid
CID 61172590
3-[(2,3-dihydro-1H-indene-2-carbonylamino)methyl]pentanoic acid
CID 106892446
(1R)-N-benzyl-3,4-dihydro-1H-isochromene-1-carboxamide
CID 7343697
(2R)-4-amino-2-(3,4-dihydro-1H-isochromene-1-carbonylamino)-4-oxobutanoic acid
CID 107821538
(3R)-3-(4-tert-butylphenyl)-3-[[(1R)-3,4-dihydro-1H-isochromene-1-carbonyl]amino]propanoic acid
CID 99816008
N-(1-aminopropan-2-yl)-3,4-dihydro-1H-isochromene-1-carboxamide
CID 63733825
2-(3,4-dihydro-1H-isochromene-1-carbonylamino)-3-hydroxypropanoic acid
CID 54884048
3-(3,4-dihydro-1H-isochromene-1-carbonylamino)-3-(4-fluorophenyl)propanoic acid
CID 119994936
N-phenyl-3,4-dihydro-1H-isochromene-1-carboxamide
CID 44718206
4-[[[(1S)-3,4-dihydro-1H-isochromene-1-carbonyl]amino]methyl]benzoic acid
CID 124626878
4-[(3,4-dihydro-1H-isochromene-1-carbonylamino)methyl]benzoic acid
CID 119994931

Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-dihydro-1H-isochromene-1-carbonylamino)methyl]pentanoic acid?
The IUPAC name of 3-[(3,4-dihydro-1H-isochromene-1-carbonylamino)methyl]pentanoic acid (CID 81064141) is 3-[(3,4-dihydro-1H-isochromene-1-carbonylamino)methyl]pentanoic acid.
What is the SMILES notation for 3-[(3,4-dihydro-1H-isochromene-1-carbonylamino)methyl]pentanoic acid?
The canonical SMILES for 3-[(3,4-dihydro-1H-isochromene-1-carbonylamino)methyl]pentanoic acid is CCC(CNC(=O)C1OCCc2ccccc21)CC(=O)O.
What is the InChIKey of 3-[(3,4-dihydro-1H-isochromene-1-carbonylamino)methyl]pentanoic acid?
The InChIKey is YAWCCRFDEOCIIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c1-2-11(9-14(18)19)10-17-16(20)15-13-6-4-3-5-12(13)7-8-21-15/h3-6,11,15H,2,7-10H2,1H3,(H,17,20)(H,18,19).
What are the key properties of 3-[(3,4-dihydro-1H-isochromene-1-carbonylamino)methyl]pentanoic acid?
3-[(3,4-dihydro-1H-isochromene-1-carbonylamino)methyl]pentanoic acid has a molecular weight of 291.35 g/mol, XLogP of 1.92, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-dihydro-1H-isochromene-1-carbonylamino)methyl]pentanoic acid is sourced from PubChem (CID 81064141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).