4-[4-[3-[3-[(1R)-2-amino-1-hydroxy-2-methylpropyl]naphthalen-2-yl]propoxy]-3-cyanophenyl]butanoic acid

C28H32N2O4 — CID 139941660

IUPAC4-[4-[3-[3-[(1R)-2-amino-1-hydroxy-2-methylpropyl]naphthalen-2-yl]propoxy]-3-cyanophenyl]butanoic acid
SMILESCC(C)(N)[C@H](O)c1cc2ccccc2cc1CCCOc1ccc(CCCC(=O)O)cc1C#N
InChIInChI=1S/C28H32N2O4/c1-28(2,30)27(33)24-17-21-9-4-3-8-20(21)16-22(24)10-6-14-34-25-13-12-19(15-23(25)18-29)7-5-11-26(31)32/h3-4,8-9,12-13,15-17,27,33H,5-7,10-11,14,30H2,1-2H3,(H,31,32)/t27-/m1/s1
InChIKeyJAZQSQUJWGMPMN-HHHXNRCGSA-N
MW460.57 g/mol
LogP4.90
Rot. Bonds11

About 4-[4-[3-[3-[(1R)-2-amino-1-hydroxy-2-methylpropyl]naphthalen-2-yl]propoxy]-3-cyanophenyl]butanoic acid

4-[4-[3-[3-[(1R)-2-amino-1-hydroxy-2-methylpropyl]naphthalen-2-yl]propoxy]-3-cyanophenyl]butanoic acid (PubChem CID 139941660) has the molecular formula C28H32N2O4 and a molecular weight of 460.57 g/mol. Its IUPAC name is 4-[4-[3-[3-[(1R)-2-amino-1-hydroxy-2-methylpropyl]naphthalen-2-yl]propoxy]-3-cyanophenyl]butanoic acid.

Molecular Properties

Compound Name4-[4-[3-[3-[(1R)-2-amino-1-hydroxy-2-methylpropyl]naphthalen-2-yl]propoxy]-3-cyanophenyl]butanoic acid
PubChem CID139941660
Molecular FormulaC28H32N2O4
Molecular Weight460.57 g/mol
Exact Mass460.24
IUPAC Name4-[4-[3-[3-[(1R)-2-amino-1-hydroxy-2-methylpropyl]naphthalen-2-yl]propoxy]-3-cyanophenyl]butanoic acid
SMILESCC(C)(N)[C@H](O)c1cc2ccccc2cc1CCCOc1ccc(CCCC(=O)O)cc1C#N
InChIInChI=1S/C28H32N2O4/c1-28(2,30)27(33)24-17-21-9-4-3-8-20(21)16-22(24)10-6-14-34-25-13-12-19(15-23(25)18-29)7-5-11-26(31)32/h3-4,8-9,12-13,15-17,27,33H,5-7,10-11,14,30H2,1-2H3,(H,31,32)/t27-/m1/s1
InChIKeyJAZQSQUJWGMPMN-HHHXNRCGSA-N
XLogP4.90
TPSA116.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.57
LogP ≤ 54.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[4-[3-[3-[(1R)-2-amino-1-hydroxy-2-methylpropyl]naphthalen-2-yl]propoxy]-3-cyanophenyl]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-[3-[(1R)-2-amino-1-hydroxy-2-methylpropyl]naphthalen-2-yl]propoxy]-3-cyanophenyl]butanoic acid?
The IUPAC name of 4-[4-[3-[3-[(1R)-2-amino-1-hydroxy-2-methylpropyl]naphthalen-2-yl]propoxy]-3-cyanophenyl]butanoic acid (CID 139941660) is 4-[4-[3-[3-[(1R)-2-amino-1-hydroxy-2-methylpropyl]naphthalen-2-yl]propoxy]-3-cyanophenyl]butanoic acid.
What is the SMILES notation for 4-[4-[3-[3-[(1R)-2-amino-1-hydroxy-2-methylpropyl]naphthalen-2-yl]propoxy]-3-cyanophenyl]butanoic acid?
The canonical SMILES for 4-[4-[3-[3-[(1R)-2-amino-1-hydroxy-2-methylpropyl]naphthalen-2-yl]propoxy]-3-cyanophenyl]butanoic acid is CC(C)(N)[C@H](O)c1cc2ccccc2cc1CCCOc1ccc(CCCC(=O)O)cc1C#N.
What is the InChIKey of 4-[4-[3-[3-[(1R)-2-amino-1-hydroxy-2-methylpropyl]naphthalen-2-yl]propoxy]-3-cyanophenyl]butanoic acid?
The InChIKey is JAZQSQUJWGMPMN-HHHXNRCGSA-N. The full InChI is InChI=1S/C28H32N2O4/c1-28(2,30)27(33)24-17-21-9-4-3-8-20(21)16-22(24)10-6-14-34-25-13-12-19(15-23(25)18-29)7-5-11-26(31)32/h3-4,8-9,12-13,15-17,27,33H,5-7,10-11,14,30H2,1-2H3,(H,31,32)/t27-/m1/s1.
What are the key properties of 4-[4-[3-[3-[(1R)-2-amino-1-hydroxy-2-methylpropyl]naphthalen-2-yl]propoxy]-3-cyanophenyl]butanoic acid?
4-[4-[3-[3-[(1R)-2-amino-1-hydroxy-2-methylpropyl]naphthalen-2-yl]propoxy]-3-cyanophenyl]butanoic acid has a molecular weight of 460.57 g/mol, XLogP of 4.90, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-[3-[(1R)-2-amino-1-hydroxy-2-methylpropyl]naphthalen-2-yl]propoxy]-3-cyanophenyl]butanoic acid is sourced from PubChem (CID 139941660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).