3-[1,3-dihydroisoindole-2-carbonyl(ethyl)amino]-2-methylpropanoic acid

C15H20N2O3 — CID 62853763

IUPAC3-[1,3-dihydroisoindole-2-carbonyl(ethyl)amino]-2-methylpropanoic acid
SMILESCCN(CC(C)C(=O)O)C(=O)N1Cc2ccccc2C1
InChIInChI=1S/C15H20N2O3/c1-3-16(8-11(2)14(18)19)15(20)17-9-12-6-4-5-7-13(12)10-17/h4-7,11H,3,8-10H2,1-2H3,(H,18,19)
InChIKeyAVCYRLUQAXBDAH-UHFFFAOYSA-N
MW276.34 g/mol
LogP2.16
Rot. Bonds4

About 3-[1,3-dihydroisoindole-2-carbonyl(ethyl)amino]-2-methylpropanoic acid

3-[1,3-dihydroisoindole-2-carbonyl(ethyl)amino]-2-methylpropanoic acid (PubChem CID 62853763) has the molecular formula C15H20N2O3 and a molecular weight of 276.34 g/mol. Its IUPAC name is 3-[1,3-dihydroisoindole-2-carbonyl(ethyl)amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[1,3-dihydroisoindole-2-carbonyl(ethyl)amino]-2-methylpropanoic acid
PubChem CID62853763
Molecular FormulaC15H20N2O3
Molecular Weight276.34 g/mol
Exact Mass276.15
IUPAC Name3-[1,3-dihydroisoindole-2-carbonyl(ethyl)amino]-2-methylpropanoic acid
SMILESCCN(CC(C)C(=O)O)C(=O)N1Cc2ccccc2C1
InChIInChI=1S/C15H20N2O3/c1-3-16(8-11(2)14(18)19)15(20)17-9-12-6-4-5-7-13(12)10-17/h4-7,11H,3,8-10H2,1-2H3,(H,18,19)
InChIKeyAVCYRLUQAXBDAH-UHFFFAOYSA-N
XLogP2.16
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[benzoyl(ethyl)amino]-2-methylpropanoic acid
CID 62827364
N-benzyl-N-ethyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 108988971
3-[(4,4-dimethylpiperidine-1-carbonyl)-ethylamino]-2-methylpropanoic acid
CID 55155373
3-[ethyl(phenoxycarbonyl)amino]-2-methylpropanoic acid
CID 62827922
3-[(4-aminopiperidine-1-carbonyl)-ethylamino]-2-methylpropanoic acid
CID 55123307
N,N-diethyl-1,2,4,5-tetrahydro-3-benzazepine-3-carboxamide
CID 113237086
3-[3,4-dihydro-1H-isochromene-1-carbonyl(ethyl)amino]-2-methylpropanoic acid
CID 62827746
3-[ethyl(1,3,4,5-tetrahydro-2-benzazepine-2-carbonyl)amino]propanoic acid
CID 63153793
3-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]-ethylamino]-2-methylpropanoic acid
CID 114608807
3-[ethyl(1-phenylpropylcarbamoyl)amino]-2-methylpropanoic acid
CID 62854117
3-[(2-benzamidoacetyl)-ethylamino]-2-methylpropanoic acid
CID 62825581
3-[1,3-dihydroisoindole-2-carbonyl(propan-2-yl)amino]propanoic acid
CID 62231196

Frequently Asked Questions

What is the IUPAC name of 3-[1,3-dihydroisoindole-2-carbonyl(ethyl)amino]-2-methylpropanoic acid?
The IUPAC name of 3-[1,3-dihydroisoindole-2-carbonyl(ethyl)amino]-2-methylpropanoic acid (CID 62853763) is 3-[1,3-dihydroisoindole-2-carbonyl(ethyl)amino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[1,3-dihydroisoindole-2-carbonyl(ethyl)amino]-2-methylpropanoic acid?
The canonical SMILES for 3-[1,3-dihydroisoindole-2-carbonyl(ethyl)amino]-2-methylpropanoic acid is CCN(CC(C)C(=O)O)C(=O)N1Cc2ccccc2C1.
What is the InChIKey of 3-[1,3-dihydroisoindole-2-carbonyl(ethyl)amino]-2-methylpropanoic acid?
The InChIKey is AVCYRLUQAXBDAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3/c1-3-16(8-11(2)14(18)19)15(20)17-9-12-6-4-5-7-13(12)10-17/h4-7,11H,3,8-10H2,1-2H3,(H,18,19).
What are the key properties of 3-[1,3-dihydroisoindole-2-carbonyl(ethyl)amino]-2-methylpropanoic acid?
3-[1,3-dihydroisoindole-2-carbonyl(ethyl)amino]-2-methylpropanoic acid has a molecular weight of 276.34 g/mol, XLogP of 2.16, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1,3-dihydroisoindole-2-carbonyl(ethyl)amino]-2-methylpropanoic acid is sourced from PubChem (CID 62853763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).