3-(3,4-dihydro-1H-isochromene-6-carbonylamino)-3-ethylpentanoic acid

C17H23NO4 — CID 136552009

IUPAC3-(3,4-dihydro-1H-isochromene-6-carbonylamino)-3-ethylpentanoic acid
SMILESCCC(CC)(CC(=O)O)NC(=O)c1ccc2c(c1)CCOC2
InChIInChI=1S/C17H23NO4/c1-3-17(4-2,10-15(19)20)18-16(21)13-5-6-14-11-22-8-7-12(14)9-13/h5-6,9H,3-4,7-8,10-11H2,1-2H3,(H,18,21)(H,19,20)
InChIKeyHKQBIKLCMFSPRQ-UHFFFAOYSA-N
MW305.37 g/mol
LogP2.52
Rot. Bonds6

About 3-(3,4-dihydro-1H-isochromene-6-carbonylamino)-3-ethylpentanoic acid

3-(3,4-dihydro-1H-isochromene-6-carbonylamino)-3-ethylpentanoic acid (PubChem CID 136552009) has the molecular formula C17H23NO4 and a molecular weight of 305.37 g/mol. Its IUPAC name is 3-(3,4-dihydro-1H-isochromene-6-carbonylamino)-3-ethylpentanoic acid.

Molecular Properties

Compound Name3-(3,4-dihydro-1H-isochromene-6-carbonylamino)-3-ethylpentanoic acid
PubChem CID136552009
Molecular FormulaC17H23NO4
Molecular Weight305.37 g/mol
Exact Mass305.16
IUPAC Name3-(3,4-dihydro-1H-isochromene-6-carbonylamino)-3-ethylpentanoic acid
SMILESCCC(CC)(CC(=O)O)NC(=O)c1ccc2c(c1)CCOC2
InChIInChI=1S/C17H23NO4/c1-3-17(4-2,10-15(19)20)18-16(21)13-5-6-14-11-22-8-7-12(14)9-13/h5-6,9H,3-4,7-8,10-11H2,1-2H3,(H,18,21)(H,19,20)
InChIKeyHKQBIKLCMFSPRQ-UHFFFAOYSA-N
XLogP2.52
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2-Benzamido-2-oxoethyl) 2,4,6-trimethylbenzoate
CID 7472903
Methyl 2-(4-(1-acetamidoethyl)benzyl)-1,2,3,4-tetrahydroisoquinoline-6-carboxylate
CID 118940227
1,3-Dioxo-1,2,3,4-tetrahydroisoquinoline-6-carboxylic acid
CID 68699178
Methyl 1,2,3,4-tetrahydroisoquinoline-6-carboxylate
CID 29947277
Methyl 4-(tert-butylcarbamoyl)benzoate
CID 10198575
Ethyl 4-[(4-methoxycarbonylphenyl)methyl]-2-oxo-1-azaspiro[4.5]dec-3-ene-3-carboxylate
CID 134971305
2-[[(1-Oxo-1,3-dihydroisobenzofuran-5-yl)carbonyl]amino]-2-methyl-1-propanol
CID 11196005
Ethyl 4-[4-(tert-butylcarbamoyl)phenyl]benzoate
CID 89947484
N-[(2S)-2-[(4-fluorophenyl)methyl]-3-hydroxypropyl]-3,4-dihydro-1H-isochromene-6-carboxamide
CID 164630176
Ethyl 3-[[4-[2-(hydroxymethyl)-3-propan-2-yl-5-(trifluoromethyl)phenyl]benzoyl]amino]propanoate
CID 71060140
4-[2-Fluoro-1-(phenylmethoxycarbonylamino)ethyl]-2-methylbenzoic acid
CID 132212522
Ethyl 2,5-difluoro-3-methyl-4-[1-(phenylmethoxycarbonylamino)cyclopropyl]benzoate
CID 139671266

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydro-1H-isochromene-6-carbonylamino)-3-ethylpentanoic acid?
The IUPAC name of 3-(3,4-dihydro-1H-isochromene-6-carbonylamino)-3-ethylpentanoic acid (CID 136552009) is 3-(3,4-dihydro-1H-isochromene-6-carbonylamino)-3-ethylpentanoic acid.
What is the SMILES notation for 3-(3,4-dihydro-1H-isochromene-6-carbonylamino)-3-ethylpentanoic acid?
The canonical SMILES for 3-(3,4-dihydro-1H-isochromene-6-carbonylamino)-3-ethylpentanoic acid is CCC(CC)(CC(=O)O)NC(=O)c1ccc2c(c1)CCOC2.
What is the InChIKey of 3-(3,4-dihydro-1H-isochromene-6-carbonylamino)-3-ethylpentanoic acid?
The InChIKey is HKQBIKLCMFSPRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO4/c1-3-17(4-2,10-15(19)20)18-16(21)13-5-6-14-11-22-8-7-12(14)9-13/h5-6,9H,3-4,7-8,10-11H2,1-2H3,(H,18,21)(H,19,20).
What are the key properties of 3-(3,4-dihydro-1H-isochromene-6-carbonylamino)-3-ethylpentanoic acid?
3-(3,4-dihydro-1H-isochromene-6-carbonylamino)-3-ethylpentanoic acid has a molecular weight of 305.37 g/mol, XLogP of 2.52, 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-6-carbonylamino)-3-ethylpentanoic acid is sourced from PubChem (CID 136552009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).