3-[2-[amino-[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]-4-[(2,5-difluorophenoxy)methyl]phenyl]propanoic acid

C30H34F2N2O4 — CID 69345522

IUPAC3-[2-[amino-[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]-4-[(2,5-difluorophenoxy)methyl]phenyl]propanoic acid
SMILESCc1cc(C)cc([C@@H](CC(C)C)N(N)C(=O)c2cc(COc3cc(F)ccc3F)ccc2CCC(=O)O)c1
InChIInChI=1S/C30H34F2N2O4/c1-18(2)11-27(23-13-19(3)12-20(4)14-23)34(33)30(37)25-15-21(5-6-22(25)7-10-29(35)36)17-38-28-16-24(31)8-9-26(28)32/h5-6,8-9,12-16,18,27H,7,10-11,17,33H2,1-4H3,(H,35,36)/t27-/m1/s1
InChIKeyAFZYUJAGKJHFNG-HHHXNRCGSA-N
MW524.61 g/mol
LogP6.28
Rot. Bonds11

About 3-[2-[amino-[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]-4-[(2,5-difluorophenoxy)methyl]phenyl]propanoic acid

3-[2-[amino-[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]-4-[(2,5-difluorophenoxy)methyl]phenyl]propanoic acid (PubChem CID 69345522) has the molecular formula C30H34F2N2O4 and a molecular weight of 524.61 g/mol. Its IUPAC name is 3-[2-[amino-[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]-4-[(2,5-difluorophenoxy)methyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-[amino-[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]-4-[(2,5-difluorophenoxy)methyl]phenyl]propanoic acid
PubChem CID69345522
Molecular FormulaC30H34F2N2O4
Molecular Weight524.61 g/mol
Exact Mass524.25
IUPAC Name3-[2-[amino-[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]-4-[(2,5-difluorophenoxy)methyl]phenyl]propanoic acid
SMILESCc1cc(C)cc([C@@H](CC(C)C)N(N)C(=O)c2cc(COc3cc(F)ccc3F)ccc2CCC(=O)O)c1
InChIInChI=1S/C30H34F2N2O4/c1-18(2)11-27(23-13-19(3)12-20(4)14-23)34(33)30(37)25-15-21(5-6-22(25)7-10-29(35)36)17-38-28-16-24(31)8-9-26(28)32/h5-6,8-9,12-16,18,27H,7,10-11,17,33H2,1-4H3,(H,35,36)/t27-/m1/s1
InChIKeyAFZYUJAGKJHFNG-HHHXNRCGSA-N
XLogP6.28
TPSA92.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.61
LogP ≤ 56.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[2-[[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]-4-[(5-fluoro-2-methylphenoxy)methyl]phenyl]propanoic acid
CID 10481277
3-[4-[(2,5-dimethylphenoxy)methyl]-2-[[1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]phenyl]propanoic acid
CID 23017516
3-[4-[(2,5-difluorophenoxy)methyl]-2-[[(1R)-3-methyl-1-(2-methyl-4-pyridinyl)but-3-enyl]carbamoyl]phenyl]propanoic acid
CID 74222894
3-[4-[(2-methylphenoxy)methyl]-2-[(3-methyl-1-phenylbutyl)carbamoyl]phenyl]propanoic acid
CID 23017368
3-[2-[[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]-4-[(6-methyl-3-pyridinyl)oxymethyl]phenyl]propanoic acid
CID 10051189
(2S)-2-amino-2-[4-[(2,5-difluorophenoxy)methyl]phenyl]acetic acid
CID 66513242
3-[4-[(3-cyanophenoxy)methyl]-2-[2-(4-fluoro-3-methylphenyl)-4-methylpentoxy]phenyl]propanoic acid
CID 23017407
3-[4-[(2,5-dichlorophenoxy)methyl]-2-[[4-(3,5-dimethylphenyl)oxan-4-yl]carbamoyl]phenyl]propanoic acid
CID 23016936
3-[2-[[3-methyl-1-(3,4,5-trimethoxyphenyl)butyl]carbamoyl]-4-(phenoxymethyl)phenyl]propanoic acid
CID 23017381
3-[2-[[1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]-4-[[2-fluoro-6-(trifluoromethyl)phenyl]methoxy]phenyl]propanoic acid
CID 23016802
4-fluoro-2-[(4-propan-2-ylphenyl)methoxy]benzoic acid
CID 107014367
5-[(2-bromo-5-fluorophenoxy)methyl]-2-fluorobenzoic acid
CID 107881254

Frequently Asked Questions

What is the IUPAC name of 3-[2-[amino-[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]-4-[(2,5-difluorophenoxy)methyl]phenyl]propanoic acid?
The IUPAC name of 3-[2-[amino-[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]-4-[(2,5-difluorophenoxy)methyl]phenyl]propanoic acid (CID 69345522) is 3-[2-[amino-[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]-4-[(2,5-difluorophenoxy)methyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[2-[amino-[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]-4-[(2,5-difluorophenoxy)methyl]phenyl]propanoic acid?
The canonical SMILES for 3-[2-[amino-[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]-4-[(2,5-difluorophenoxy)methyl]phenyl]propanoic acid is Cc1cc(C)cc([C@@H](CC(C)C)N(N)C(=O)c2cc(COc3cc(F)ccc3F)ccc2CCC(=O)O)c1.
What is the InChIKey of 3-[2-[amino-[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]-4-[(2,5-difluorophenoxy)methyl]phenyl]propanoic acid?
The InChIKey is AFZYUJAGKJHFNG-HHHXNRCGSA-N. The full InChI is InChI=1S/C30H34F2N2O4/c1-18(2)11-27(23-13-19(3)12-20(4)14-23)34(33)30(37)25-15-21(5-6-22(25)7-10-29(35)36)17-38-28-16-24(31)8-9-26(28)32/h5-6,8-9,12-16,18,27H,7,10-11,17,33H2,1-4H3,(H,35,36)/t27-/m1/s1.
What are the key properties of 3-[2-[amino-[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]-4-[(2,5-difluorophenoxy)methyl]phenyl]propanoic acid?
3-[2-[amino-[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]-4-[(2,5-difluorophenoxy)methyl]phenyl]propanoic acid has a molecular weight of 524.61 g/mol, XLogP of 6.28, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[amino-[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]-4-[(2,5-difluorophenoxy)methyl]phenyl]propanoic acid is sourced from PubChem (CID 69345522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).