3-[4-isocyano-2-[(4-methyl-2-naphthalen-1-ylpentanoyl)amino]phenyl]propanoic acid

C26H26N2O3 — CID 20747663

IUPAC3-[4-isocyano-2-[(4-methyl-2-naphthalen-1-ylpentanoyl)amino]phenyl]propanoic acid
SMILES[C-]#[N+]c1ccc(CCC(=O)O)c(NC(=O)C(CC(C)C)c2cccc3ccccc23)c1
InChIInChI=1S/C26H26N2O3/c1-17(2)15-23(22-10-6-8-18-7-4-5-9-21(18)22)26(31)28-24-16-20(27-3)13-11-19(24)12-14-25(29)30/h4-11,13,16-17,23H,12,14-15H2,1-2H3,(H,28,31)(H,29,30)
InChIKeyQAULLSQMPCMVRE-UHFFFAOYSA-N
MW414.51 g/mol
LogP6.18
Rot. Bonds8

About 3-[4-isocyano-2-[(4-methyl-2-naphthalen-1-ylpentanoyl)amino]phenyl]propanoic acid

3-[4-isocyano-2-[(4-methyl-2-naphthalen-1-ylpentanoyl)amino]phenyl]propanoic acid (PubChem CID 20747663) has the molecular formula C26H26N2O3 and a molecular weight of 414.51 g/mol. Its IUPAC name is 3-[4-isocyano-2-[(4-methyl-2-naphthalen-1-ylpentanoyl)amino]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-isocyano-2-[(4-methyl-2-naphthalen-1-ylpentanoyl)amino]phenyl]propanoic acid
PubChem CID20747663
Molecular FormulaC26H26N2O3
Molecular Weight414.51 g/mol
Exact Mass414.19
IUPAC Name3-[4-isocyano-2-[(4-methyl-2-naphthalen-1-ylpentanoyl)amino]phenyl]propanoic acid
SMILES[C-]#[N+]c1ccc(CCC(=O)O)c(NC(=O)C(CC(C)C)c2cccc3ccccc23)c1
InChIInChI=1S/C26H26N2O3/c1-17(2)15-23(22-10-6-8-18-7-4-5-9-21(18)22)26(31)28-24-16-20(27-3)13-11-19(24)12-14-25(29)30/h4-11,13,16-17,23H,12,14-15H2,1-2H3,(H,28,31)(H,29,30)
InChIKeyQAULLSQMPCMVRE-UHFFFAOYSA-N
XLogP6.18
TPSA70.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.51
LogP ≤ 56.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[4-isocyano-2-[(4-methyl-2-naphthalen-1-ylpentanoyl)amino]phenyl]propanoic acid with MolForge

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Related Compounds

[2-(diethylamino)-2-oxoethyl] 4-[4-isocyano-2-(2-naphthalen-1-ylpropanoylamino)phenyl]butanoate
CID 20747681
4-[4-fluoro-2-(2-naphthalen-1-ylpropanoylamino)phenyl]butanoic acid
CID 10156574
ethane;4-[2-(2-naphthalen-1-ylpropanoylamino)phenyl]butanoic acid
CID 91562881
4-[4-(benzenesulfinylmethyl)-2-(2-naphthalen-1-ylpropanoylamino)phenyl]butanoic acid
CID 23017572
4-[4-[[(3-methylbenzoyl)amino]methyl]-2-(2-naphthalen-1-ylpropanoylamino)phenyl]butanoic acid
CID 23016966
3-[2-(1-naphthalen-1-ylethylcarbamoyl)-4-phenoxyphenyl]propanoic acid
CID 23017411
4-[3-(2-naphthalen-1-ylpropanoylamino)phenyl]butanoic acid
CID 174471581
N-[2-butyl-5-(phenylmethoxymethyl)phenyl]-2-naphthalen-1-ylpropanamide
CID 142214275
4-[4-[[2-(2-naphthalen-1-ylpropanoylamino)phenyl]methoxy]phenyl]butanoic acid
CID 174458881
3-[4-(3,5-dimethylphenoxy)-2-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]propanoic acid
CID 69059462
10-[[2-(2-naphthalen-1-ylpropanoylamino)phenyl]methyl]cyclodeca-1,3,5,7,9-pentaene-1-carboxylic acid
CID 163426192
3-[2-[[3-(ethylamino)-2-methylpropanoyl]amino]phenyl]propanoic acid
CID 107273577

Frequently Asked Questions

What is the IUPAC name of 3-[4-isocyano-2-[(4-methyl-2-naphthalen-1-ylpentanoyl)amino]phenyl]propanoic acid?
The IUPAC name of 3-[4-isocyano-2-[(4-methyl-2-naphthalen-1-ylpentanoyl)amino]phenyl]propanoic acid (CID 20747663) is 3-[4-isocyano-2-[(4-methyl-2-naphthalen-1-ylpentanoyl)amino]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-isocyano-2-[(4-methyl-2-naphthalen-1-ylpentanoyl)amino]phenyl]propanoic acid?
The canonical SMILES for 3-[4-isocyano-2-[(4-methyl-2-naphthalen-1-ylpentanoyl)amino]phenyl]propanoic acid is [C-]#[N+]c1ccc(CCC(=O)O)c(NC(=O)C(CC(C)C)c2cccc3ccccc23)c1.
What is the InChIKey of 3-[4-isocyano-2-[(4-methyl-2-naphthalen-1-ylpentanoyl)amino]phenyl]propanoic acid?
The InChIKey is QAULLSQMPCMVRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O3/c1-17(2)15-23(22-10-6-8-18-7-4-5-9-21(18)22)26(31)28-24-16-20(27-3)13-11-19(24)12-14-25(29)30/h4-11,13,16-17,23H,12,14-15H2,1-2H3,(H,28,31)(H,29,30).
What are the key properties of 3-[4-isocyano-2-[(4-methyl-2-naphthalen-1-ylpentanoyl)amino]phenyl]propanoic acid?
3-[4-isocyano-2-[(4-methyl-2-naphthalen-1-ylpentanoyl)amino]phenyl]propanoic acid has a molecular weight of 414.51 g/mol, XLogP of 6.18, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-isocyano-2-[(4-methyl-2-naphthalen-1-ylpentanoyl)amino]phenyl]propanoic acid is sourced from PubChem (CID 20747663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).