3-[1,3-dihydroisoindole-2-carbonyl(propan-2-yl)amino]propanoic acid

C15H20N2O3 — CID 62231196

IUPAC3-[1,3-dihydroisoindole-2-carbonyl(propan-2-yl)amino]propanoic acid
SMILESCC(C)N(CCC(=O)O)C(=O)N1Cc2ccccc2C1
InChIInChI=1S/C15H20N2O3/c1-11(2)17(8-7-14(18)19)15(20)16-9-12-5-3-4-6-13(12)10-16/h3-6,11H,7-10H2,1-2H3,(H,18,19)
InChIKeyJTENMKAQNHITIV-UHFFFAOYSA-N
MW276.34 g/mol
LogP2.31
Rot. Bonds4

About 3-[1,3-dihydroisoindole-2-carbonyl(propan-2-yl)amino]propanoic acid

3-[1,3-dihydroisoindole-2-carbonyl(propan-2-yl)amino]propanoic acid (PubChem CID 62231196) has the molecular formula C15H20N2O3 and a molecular weight of 276.34 g/mol. Its IUPAC name is 3-[1,3-dihydroisoindole-2-carbonyl(propan-2-yl)amino]propanoic acid.

Molecular Properties

Compound Name3-[1,3-dihydroisoindole-2-carbonyl(propan-2-yl)amino]propanoic acid
PubChem CID62231196
Molecular FormulaC15H20N2O3
Molecular Weight276.34 g/mol
Exact Mass276.15
IUPAC Name3-[1,3-dihydroisoindole-2-carbonyl(propan-2-yl)amino]propanoic acid
SMILESCC(C)N(CCC(=O)O)C(=O)N1Cc2ccccc2C1
InChIInChI=1S/C15H20N2O3/c1-11(2)17(8-7-14(18)19)15(20)16-9-12-5-3-4-6-13(12)10-16/h3-6,11H,7-10H2,1-2H3,(H,18,19)
InChIKeyJTENMKAQNHITIV-UHFFFAOYSA-N
XLogP2.31
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 ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-N-propan-2-ylacetamide
CID 113115154
3-[(3,4-dimethylpyrrolidine-1-carbonyl)-propan-2-ylamino]propanoic acid
CID 79181857
3-[(2-hydroxybenzoyl)-propan-2-ylamino]propanoic acid
CID 60830374
3-[(2-hydroxy-2-phenylacetyl)-propan-2-ylamino]propanoic acid
CID 60832767
3-[ethyl(1,3,4,5-tetrahydro-2-benzazepine-2-carbonyl)amino]propanoic acid
CID 63153793
4-(1,3-dihydroisoindole-2-carbonylamino)-4-oxobutanoic acid
CID 55050342
3-[[2-(2-phenylethylsulfanyl)acetyl]-propan-2-ylamino]propanoic acid
CID 60831754
3-[4-phenylbutanoyl(propan-2-yl)amino]propanoic acid
CID 60830563
3-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-ethylamino]propanoic acid
CID 61010043
3-[[2-(2-chlorophenyl)sulfanylacetyl]-propan-2-ylamino]propanoic acid
CID 60831942
4-[(4-methylpiperazine-1-carbonyl)-propan-2-ylamino]butanoic acid
CID 61188093
5-(3,4-dihydro-1H-isoquinolin-2-yl)-5-oxopentanoic acid
CID 27396946

Frequently Asked Questions

What is the IUPAC name of 3-[1,3-dihydroisoindole-2-carbonyl(propan-2-yl)amino]propanoic acid?
The IUPAC name of 3-[1,3-dihydroisoindole-2-carbonyl(propan-2-yl)amino]propanoic acid (CID 62231196) is 3-[1,3-dihydroisoindole-2-carbonyl(propan-2-yl)amino]propanoic acid.
What is the SMILES notation for 3-[1,3-dihydroisoindole-2-carbonyl(propan-2-yl)amino]propanoic acid?
The canonical SMILES for 3-[1,3-dihydroisoindole-2-carbonyl(propan-2-yl)amino]propanoic acid is CC(C)N(CCC(=O)O)C(=O)N1Cc2ccccc2C1.
What is the InChIKey of 3-[1,3-dihydroisoindole-2-carbonyl(propan-2-yl)amino]propanoic acid?
The InChIKey is JTENMKAQNHITIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3/c1-11(2)17(8-7-14(18)19)15(20)16-9-12-5-3-4-6-13(12)10-16/h3-6,11H,7-10H2,1-2H3,(H,18,19).
What are the key properties of 3-[1,3-dihydroisoindole-2-carbonyl(propan-2-yl)amino]propanoic acid?
3-[1,3-dihydroisoindole-2-carbonyl(propan-2-yl)amino]propanoic acid has a molecular weight of 276.34 g/mol, XLogP of 2.31, 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(propan-2-yl)amino]propanoic acid is sourced from PubChem (CID 62231196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).