2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[hydroxy-[2-methyl-1-(phenylmethoxycarbonylamino)propyl]phosphoryl]propanoic acid

C24H31N2O6P — CID 67375682

IUPAC2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[hydroxy-[2-methyl-1-(phenylmethoxycarbonylamino)propyl]phosphoryl]propanoic acid
SMILESCC(C)C(NC(=O)OCc1ccccc1)P(=O)(O)CC(C(=O)O)N1CCc2ccccc2C1
InChIInChI=1S/C24H31N2O6P/c1-17(2)22(25-24(29)32-15-18-8-4-3-5-9-18)33(30,31)16-21(23(27)28)26-13-12-19-10-6-7-11-20(19)14-26/h3-11,17,21-22H,12-16H2,1-2H3,(H,25,29)(H,27,28)(H,30,31)
InChIKeyHLBDLCNZPGLYBP-UHFFFAOYSA-N
MW474.49 g/mol
LogP3.68
Rot. Bonds9

About 2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[hydroxy-[2-methyl-1-(phenylmethoxycarbonylamino)propyl]phosphoryl]propanoic acid

2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[hydroxy-[2-methyl-1-(phenylmethoxycarbonylamino)propyl]phosphoryl]propanoic acid (PubChem CID 67375682) has the molecular formula C24H31N2O6P and a molecular weight of 474.49 g/mol. Its IUPAC name is 2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[hydroxy-[2-methyl-1-(phenylmethoxycarbonylamino)propyl]phosphoryl]propanoic acid.

Molecular Properties

Compound Name2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[hydroxy-[2-methyl-1-(phenylmethoxycarbonylamino)propyl]phosphoryl]propanoic acid
PubChem CID67375682
Molecular FormulaC24H31N2O6P
Molecular Weight474.49 g/mol
Exact Mass474.19
IUPAC Name2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[hydroxy-[2-methyl-1-(phenylmethoxycarbonylamino)propyl]phosphoryl]propanoic acid
SMILESCC(C)C(NC(=O)OCc1ccccc1)P(=O)(O)CC(C(=O)O)N1CCc2ccccc2C1
InChIInChI=1S/C24H31N2O6P/c1-17(2)22(25-24(29)32-15-18-8-4-3-5-9-18)33(30,31)16-21(23(27)28)26-13-12-19-10-6-7-11-20(19)14-26/h3-11,17,21-22H,12-16H2,1-2H3,(H,25,29)(H,27,28)(H,30,31)
InChIKeyHLBDLCNZPGLYBP-UHFFFAOYSA-N
XLogP3.68
TPSA116.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.49
LogP ≤ 53.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[hydroxy-[2-methyl-1-(phenylmethoxycarbonylamino)propyl]phosphoryl]propanoic acid with MolForge

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Related Compounds

[2-methyl-1-(phenylmethoxycarbonylamino)propyl]phosphonic acid
CID 12524618
benzyl N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]carbamate
CID 43956346
benzyl N-[(2S)-4-methyl-1-[[5-methyl-2-oxo-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)hexan-3-yl]amino]-1-oxopentan-2-yl]carbamate
CID 23531837
benzyl N-[(1S)-1-bis(2,5-dimethylphenoxy)phosphoryl-2-methylpropyl]carbamate
CID 53318676
methyl (2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanoate
CID 51886799
benzyl N-(3-methylbutan-2-yl)carbamate;ethane
CID 145481818
methoxy-[(1R)-1-(phenylmethoxycarbonylamino)ethyl]phosphinic acid
CID 12074004
(2S)-3-methyl-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoic acid
CID 7019129
N-benzyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanamide
CID 4786224
methoxy-[3-phenyl-2-(phenylmethoxycarbonylamino)propyl]phosphinic acid
CID 23213402
benzyl 3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 15326864
methyl (2S)-3-methyl-2-[methyl-[(1R)-2-methyl-1-(phenylmethoxycarbonylamino)propyl]phosphoryl]oxybutanoate
CID 67784782

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[hydroxy-[2-methyl-1-(phenylmethoxycarbonylamino)propyl]phosphoryl]propanoic acid?
The IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[hydroxy-[2-methyl-1-(phenylmethoxycarbonylamino)propyl]phosphoryl]propanoic acid (CID 67375682) is 2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[hydroxy-[2-methyl-1-(phenylmethoxycarbonylamino)propyl]phosphoryl]propanoic acid.
What is the SMILES notation for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[hydroxy-[2-methyl-1-(phenylmethoxycarbonylamino)propyl]phosphoryl]propanoic acid?
The canonical SMILES for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[hydroxy-[2-methyl-1-(phenylmethoxycarbonylamino)propyl]phosphoryl]propanoic acid is CC(C)C(NC(=O)OCc1ccccc1)P(=O)(O)CC(C(=O)O)N1CCc2ccccc2C1.
What is the InChIKey of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[hydroxy-[2-methyl-1-(phenylmethoxycarbonylamino)propyl]phosphoryl]propanoic acid?
The InChIKey is HLBDLCNZPGLYBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N2O6P/c1-17(2)22(25-24(29)32-15-18-8-4-3-5-9-18)33(30,31)16-21(23(27)28)26-13-12-19-10-6-7-11-20(19)14-26/h3-11,17,21-22H,12-16H2,1-2H3,(H,25,29)(H,27,28)(H,30,31).
What are the key properties of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[hydroxy-[2-methyl-1-(phenylmethoxycarbonylamino)propyl]phosphoryl]propanoic acid?
2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[hydroxy-[2-methyl-1-(phenylmethoxycarbonylamino)propyl]phosphoryl]propanoic acid has a molecular weight of 474.49 g/mol, XLogP of 3.68, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[hydroxy-[2-methyl-1-(phenylmethoxycarbonylamino)propyl]phosphoryl]propanoic acid is sourced from PubChem (CID 67375682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).