3-[cyclopropyl(3,4-dihydro-1H-isochromene-6-carbonyl)amino]-2-methylpropanoic acid

C17H21NO4 — CID 136552014

IUPAC3-[cyclopropyl(3,4-dihydro-1H-isochromene-6-carbonyl)amino]-2-methylpropanoic acid
SMILESCC(CN(C(=O)c1ccc2c(c1)CCOC2)C1CC1)C(=O)O
InChIInChI=1S/C17H21NO4/c1-11(17(20)21)9-18(15-4-5-15)16(19)13-2-3-14-10-22-7-6-12(14)8-13/h2-3,8,11,15H,4-7,9-10H2,1H3,(H,20,21)
InChIKeyZCCIEOPEOFKQHC-UHFFFAOYSA-N
MW303.36 g/mol
LogP2.08
Rot. Bonds5

About 3-[cyclopropyl(3,4-dihydro-1H-isochromene-6-carbonyl)amino]-2-methylpropanoic acid

3-[cyclopropyl(3,4-dihydro-1H-isochromene-6-carbonyl)amino]-2-methylpropanoic acid (PubChem CID 136552014) has the molecular formula C17H21NO4 and a molecular weight of 303.36 g/mol. Its IUPAC name is 3-[cyclopropyl(3,4-dihydro-1H-isochromene-6-carbonyl)amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[cyclopropyl(3,4-dihydro-1H-isochromene-6-carbonyl)amino]-2-methylpropanoic acid
PubChem CID136552014
Molecular FormulaC17H21NO4
Molecular Weight303.36 g/mol
Exact Mass303.15
IUPAC Name3-[cyclopropyl(3,4-dihydro-1H-isochromene-6-carbonyl)amino]-2-methylpropanoic acid
SMILESCC(CN(C(=O)c1ccc2c(c1)CCOC2)C1CC1)C(=O)O
InChIInChI=1S/C17H21NO4/c1-11(17(20)21)9-18(15-4-5-15)16(19)13-2-3-14-10-22-7-6-12(14)8-13/h2-3,8,11,15H,4-7,9-10H2,1H3,(H,20,21)
InChIKeyZCCIEOPEOFKQHC-UHFFFAOYSA-N
XLogP2.08
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[cyclopropyl-(3,4-dimethylbenzoyl)amino]-2-methylpropanoic acid
CID 82325036
(2R)-3-[cyclopropyl-(4-fluorobenzoyl)amino]-2-methylpropanoic acid
CID 95540195
(2S)-3-[cyclopropyl-(3-fluoro-4-methylbenzoyl)amino]-2-methylpropanoic acid
CID 124691127
3-[cyclopropyl-(4-fluoro-3-methylbenzoyl)amino]-2-methylpropanoic acid
CID 91660011
(2R)-3-[cyclopropyl-(3-methylbenzoyl)amino]-2-methylpropanoic acid
CID 95539938
3-[cyclopropyl-[4-(diethylcarbamoyl)benzoyl]amino]-2-methylpropanoic acid
CID 120689451
2-amino-1-(3,4-dihydro-1H-isochromen-6-yl)propan-1-one
CID 82609750
N-(2-hydroxyethyl)-N-methyl-3,4-dihydro-1H-isochromene-6-carboxamide
CID 67621245
3-[cyclopropyl-(3-nitrobenzoyl)amino]-2-methylpropanoic acid
CID 82326055
3-(1,3-dihydro-2-benzofuran-5-carbonylamino)-2-methylpropanoic acid
CID 63733095
(2R)-3-[cyclopropyl(furan-2-carbonyl)amino]-2-methylpropanoic acid
CID 95539585
3-[(2-butan-2-yloxypyridine-4-carbonyl)-cyclopropylamino]-2-methylpropanoic acid
CID 120535265

Frequently Asked Questions

What is the IUPAC name of 3-[cyclopropyl(3,4-dihydro-1H-isochromene-6-carbonyl)amino]-2-methylpropanoic acid?
The IUPAC name of 3-[cyclopropyl(3,4-dihydro-1H-isochromene-6-carbonyl)amino]-2-methylpropanoic acid (CID 136552014) is 3-[cyclopropyl(3,4-dihydro-1H-isochromene-6-carbonyl)amino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[cyclopropyl(3,4-dihydro-1H-isochromene-6-carbonyl)amino]-2-methylpropanoic acid?
The canonical SMILES for 3-[cyclopropyl(3,4-dihydro-1H-isochromene-6-carbonyl)amino]-2-methylpropanoic acid is CC(CN(C(=O)c1ccc2c(c1)CCOC2)C1CC1)C(=O)O.
What is the InChIKey of 3-[cyclopropyl(3,4-dihydro-1H-isochromene-6-carbonyl)amino]-2-methylpropanoic acid?
The InChIKey is ZCCIEOPEOFKQHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO4/c1-11(17(20)21)9-18(15-4-5-15)16(19)13-2-3-14-10-22-7-6-12(14)8-13/h2-3,8,11,15H,4-7,9-10H2,1H3,(H,20,21).
What are the key properties of 3-[cyclopropyl(3,4-dihydro-1H-isochromene-6-carbonyl)amino]-2-methylpropanoic acid?
3-[cyclopropyl(3,4-dihydro-1H-isochromene-6-carbonyl)amino]-2-methylpropanoic acid has a molecular weight of 303.36 g/mol, XLogP of 2.08, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclopropyl(3,4-dihydro-1H-isochromene-6-carbonyl)amino]-2-methylpropanoic acid is sourced from PubChem (CID 136552014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).