4-[[5-[[(1R)-1-(4-chloro-3,5-dimethylphenyl)propyl]amino]-2-methylphenyl]methylamino]butanoic acid

C23H31ClN2O2 — CID 67329275

IUPAC4-[[5-[[(1R)-1-(4-chloro-3,5-dimethylphenyl)propyl]amino]-2-methylphenyl]methylamino]butanoic acid
SMILESCC[C@@H](Nc1ccc(C)c(CNCCCC(=O)O)c1)c1cc(C)c(Cl)c(C)c1
InChIInChI=1S/C23H31ClN2O2/c1-5-21(18-11-16(3)23(24)17(4)12-18)26-20-9-8-15(2)19(13-20)14-25-10-6-7-22(27)28/h8-9,11-13,21,25-26H,5-7,10,14H2,1-4H3,(H,27,28)/t21-/m1/s1
InChIKeyJDNHCGKPJKDZJO-OAQYLSRUSA-N
MW402.97 g/mol
LogP5.78
Rot. Bonds10

About 4-[[5-[[(1R)-1-(4-chloro-3,5-dimethylphenyl)propyl]amino]-2-methylphenyl]methylamino]butanoic acid

4-[[5-[[(1R)-1-(4-chloro-3,5-dimethylphenyl)propyl]amino]-2-methylphenyl]methylamino]butanoic acid (PubChem CID 67329275) has the molecular formula C23H31ClN2O2 and a molecular weight of 402.97 g/mol. Its IUPAC name is 4-[[5-[[(1R)-1-(4-chloro-3,5-dimethylphenyl)propyl]amino]-2-methylphenyl]methylamino]butanoic acid.

Molecular Properties

Compound Name4-[[5-[[(1R)-1-(4-chloro-3,5-dimethylphenyl)propyl]amino]-2-methylphenyl]methylamino]butanoic acid
PubChem CID67329275
Molecular FormulaC23H31ClN2O2
Molecular Weight402.97 g/mol
Exact Mass402.21
IUPAC Name4-[[5-[[(1R)-1-(4-chloro-3,5-dimethylphenyl)propyl]amino]-2-methylphenyl]methylamino]butanoic acid
SMILESCC[C@@H](Nc1ccc(C)c(CNCCCC(=O)O)c1)c1cc(C)c(Cl)c(C)c1
InChIInChI=1S/C23H31ClN2O2/c1-5-21(18-11-16(3)23(24)17(4)12-18)26-20-9-8-15(2)19(13-20)14-25-10-6-7-22(27)28/h8-9,11-13,21,25-26H,5-7,10,14H2,1-4H3,(H,27,28)/t21-/m1/s1
InChIKeyJDNHCGKPJKDZJO-OAQYLSRUSA-N
XLogP5.78
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.97
LogP ≤ 55.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-[[(1R)-1-(4-chloro-3,5-dimethylphenyl)propyl]amino]-2-methylphenyl]methylamino]butanoic acid?
The IUPAC name of 4-[[5-[[(1R)-1-(4-chloro-3,5-dimethylphenyl)propyl]amino]-2-methylphenyl]methylamino]butanoic acid (CID 67329275) is 4-[[5-[[(1R)-1-(4-chloro-3,5-dimethylphenyl)propyl]amino]-2-methylphenyl]methylamino]butanoic acid.
What is the SMILES notation for 4-[[5-[[(1R)-1-(4-chloro-3,5-dimethylphenyl)propyl]amino]-2-methylphenyl]methylamino]butanoic acid?
The canonical SMILES for 4-[[5-[[(1R)-1-(4-chloro-3,5-dimethylphenyl)propyl]amino]-2-methylphenyl]methylamino]butanoic acid is CC[C@@H](Nc1ccc(C)c(CNCCCC(=O)O)c1)c1cc(C)c(Cl)c(C)c1.
What is the InChIKey of 4-[[5-[[(1R)-1-(4-chloro-3,5-dimethylphenyl)propyl]amino]-2-methylphenyl]methylamino]butanoic acid?
The InChIKey is JDNHCGKPJKDZJO-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H31ClN2O2/c1-5-21(18-11-16(3)23(24)17(4)12-18)26-20-9-8-15(2)19(13-20)14-25-10-6-7-22(27)28/h8-9,11-13,21,25-26H,5-7,10,14H2,1-4H3,(H,27,28)/t21-/m1/s1.
What are the key properties of 4-[[5-[[(1R)-1-(4-chloro-3,5-dimethylphenyl)propyl]amino]-2-methylphenyl]methylamino]butanoic acid?
4-[[5-[[(1R)-1-(4-chloro-3,5-dimethylphenyl)propyl]amino]-2-methylphenyl]methylamino]butanoic acid has a molecular weight of 402.97 g/mol, XLogP of 5.78, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[[(1R)-1-(4-chloro-3,5-dimethylphenyl)propyl]amino]-2-methylphenyl]methylamino]butanoic acid is sourced from PubChem (CID 67329275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).