2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propanoyl-propan-2-ylamino]acetic acid

C17H24N2O3 — CID 120580789

IUPAC2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propanoyl-propan-2-ylamino]acetic acid
SMILESCC(C(=O)N(CC(=O)O)C(C)C)N1CCc2ccccc2C1
InChIInChI=1S/C17H24N2O3/c1-12(2)19(11-16(20)21)17(22)13(3)18-9-8-14-6-4-5-7-15(14)10-18/h4-7,12-13H,8-11H2,1-3H3,(H,20,21)
InChIKeyVPNNYQBUADCMDW-UHFFFAOYSA-N
MW304.39 g/mol
LogP1.75
Rot. Bonds5

About 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propanoyl-propan-2-ylamino]acetic acid

2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propanoyl-propan-2-ylamino]acetic acid (PubChem CID 120580789) has the molecular formula C17H24N2O3 and a molecular weight of 304.39 g/mol. Its IUPAC name is 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propanoyl-propan-2-ylamino]acetic acid.

Molecular Properties

Compound Name2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propanoyl-propan-2-ylamino]acetic acid
PubChem CID120580789
Molecular FormulaC17H24N2O3
Molecular Weight304.39 g/mol
Exact Mass304.18
IUPAC Name2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propanoyl-propan-2-ylamino]acetic acid
SMILESCC(C(=O)N(CC(=O)O)C(C)C)N1CCc2ccccc2C1
InChIInChI=1S/C17H24N2O3/c1-12(2)19(11-16(20)21)17(22)13(3)18-9-8-14-6-4-5-7-15(14)10-18/h4-7,12-13H,8-11H2,1-3H3,(H,20,21)
InChIKeyVPNNYQBUADCMDW-UHFFFAOYSA-N
XLogP1.75
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(1-aminopropan-2-yl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methylpropanamide
CID 119583168
methyl (2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanoate
CID 51886799
N-benzyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanamide
CID 4786224
(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylpropanamide
CID 9248477
3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylbutanoic acid
CID 79406087
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(3-fluorophenyl)methyl]-N-methylpropanamide
CID 46508539
(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methyl-N-[3-(1-methylpyrazol-4-yl)propyl]propanamide
CID 97206840
(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-methoxyethyl)propanamide
CID 9248289
N-benzyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-propan-2-ylacetamide
CID 109000032
N-(2-amino-2-methylpropyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanamide
CID 119628097
2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[(3R)-3-hydroxypyrrolidin-1-yl]propan-1-one
CID 111561228
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-propyl-N-pyrrolidin-3-ylpropanamide
CID 119531410

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propanoyl-propan-2-ylamino]acetic acid?
The IUPAC name of 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propanoyl-propan-2-ylamino]acetic acid (CID 120580789) is 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propanoyl-propan-2-ylamino]acetic acid.
What is the SMILES notation for 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propanoyl-propan-2-ylamino]acetic acid?
The canonical SMILES for 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propanoyl-propan-2-ylamino]acetic acid is CC(C(=O)N(CC(=O)O)C(C)C)N1CCc2ccccc2C1.
What is the InChIKey of 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propanoyl-propan-2-ylamino]acetic acid?
The InChIKey is VPNNYQBUADCMDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O3/c1-12(2)19(11-16(20)21)17(22)13(3)18-9-8-14-6-4-5-7-15(14)10-18/h4-7,12-13H,8-11H2,1-3H3,(H,20,21).
What are the key properties of 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propanoyl-propan-2-ylamino]acetic acid?
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propanoyl-propan-2-ylamino]acetic acid has a molecular weight of 304.39 g/mol, XLogP of 1.75, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propanoyl-propan-2-ylamino]acetic acid is sourced from PubChem (CID 120580789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).