2-[4-(3-methyl-4-propan-2-ylphenoxy)butanoylamino]-3-phenylpropanoic acid

C23H29NO4 — CID 53263998

IUPAC2-[4-(3-methyl-4-propan-2-ylphenoxy)butanoylamino]-3-phenylpropanoic acid
SMILESCc1cc(OCCCC(=O)NC(Cc2ccccc2)C(=O)O)ccc1C(C)C
InChIInChI=1S/C23H29NO4/c1-16(2)20-12-11-19(14-17(20)3)28-13-7-10-22(25)24-21(23(26)27)15-18-8-5-4-6-9-18/h4-6,8-9,11-12,14,16,21H,7,10,13,15H2,1-3H3,(H,24,25)(H,26,27)
InChIKeyGRGLTHLMPSWWJG-UHFFFAOYSA-N
MW383.49 g/mol
LogP4.09
Rot. Bonds10

About 2-[4-(3-methyl-4-propan-2-ylphenoxy)butanoylamino]-3-phenylpropanoic acid

2-[4-(3-methyl-4-propan-2-ylphenoxy)butanoylamino]-3-phenylpropanoic acid (PubChem CID 53263998) has the molecular formula C23H29NO4 and a molecular weight of 383.49 g/mol. Its IUPAC name is 2-[4-(3-methyl-4-propan-2-ylphenoxy)butanoylamino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[4-(3-methyl-4-propan-2-ylphenoxy)butanoylamino]-3-phenylpropanoic acid
PubChem CID53263998
Molecular FormulaC23H29NO4
Molecular Weight383.49 g/mol
Exact Mass383.21
IUPAC Name2-[4-(3-methyl-4-propan-2-ylphenoxy)butanoylamino]-3-phenylpropanoic acid
SMILESCc1cc(OCCCC(=O)NC(Cc2ccccc2)C(=O)O)ccc1C(C)C
InChIInChI=1S/C23H29NO4/c1-16(2)20-12-11-19(14-17(20)3)28-13-7-10-22(25)24-21(23(26)27)15-18-8-5-4-6-9-18/h4-6,8-9,11-12,14,16,21H,7,10,13,15H2,1-3H3,(H,24,25)(H,26,27)
InChIKeyGRGLTHLMPSWWJG-UHFFFAOYSA-N
XLogP4.09
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(3-methyl-4-propan-2-ylphenoxy)-N-(4-phenylmethoxyphenyl)butanamide
CID 2072259
(2R)-2-[4-(3-acetylphenoxy)butanoylamino]-3-phenylpropanoic acid
CID 119367312
methyl 2-[[2-[2-(3-methyl-4-propan-2-ylphenoxy)acetyl]oxyacetyl]amino]-3-phenylpropanoate
CID 46607100
2-(methylamino)-4-(3-methyl-4-propan-2-ylphenoxy)butanoic acid
CID 63040113
(2R)-2-[[10-[[(1S)-1-carboxy-2-phenylethyl]amino]-10-oxodecanoyl]amino]-3-phenylpropanoic acid
CID 27154395
(2S)-2-[[10-[[(1S)-1-carboxy-2-phenylethyl]amino]-10-oxodecanoyl]amino]-3-phenylpropanoic acid
CID 22869856
(2R)-3-phenyl-2-(4-phenylmethoxybutanoylamino)propanoic acid
CID 119366917
3-phenyl-2-(4-phenylmethoxybutanoylamino)propanoic acid
CID 119165871
N-(2-butoxyphenyl)-4-(3-methyl-4-propan-2-ylphenoxy)butanamide
CID 2072263
3-(3-methyl-4-propan-2-ylphenoxy)propanoic acid
CID 16773331
N-(2,4-dimethylphenyl)-4-(3-methyl-4-propan-2-ylphenoxy)butanamide
CID 2072237
N-(4-bromophenyl)-4-(3-methyl-4-propan-2-ylphenoxy)butanamide
CID 2072293

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-methyl-4-propan-2-ylphenoxy)butanoylamino]-3-phenylpropanoic acid?
The IUPAC name of 2-[4-(3-methyl-4-propan-2-ylphenoxy)butanoylamino]-3-phenylpropanoic acid (CID 53263998) is 2-[4-(3-methyl-4-propan-2-ylphenoxy)butanoylamino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[4-(3-methyl-4-propan-2-ylphenoxy)butanoylamino]-3-phenylpropanoic acid?
The canonical SMILES for 2-[4-(3-methyl-4-propan-2-ylphenoxy)butanoylamino]-3-phenylpropanoic acid is Cc1cc(OCCCC(=O)NC(Cc2ccccc2)C(=O)O)ccc1C(C)C.
What is the InChIKey of 2-[4-(3-methyl-4-propan-2-ylphenoxy)butanoylamino]-3-phenylpropanoic acid?
The InChIKey is GRGLTHLMPSWWJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO4/c1-16(2)20-12-11-19(14-17(20)3)28-13-7-10-22(25)24-21(23(26)27)15-18-8-5-4-6-9-18/h4-6,8-9,11-12,14,16,21H,7,10,13,15H2,1-3H3,(H,24,25)(H,26,27).
What are the key properties of 2-[4-(3-methyl-4-propan-2-ylphenoxy)butanoylamino]-3-phenylpropanoic acid?
2-[4-(3-methyl-4-propan-2-ylphenoxy)butanoylamino]-3-phenylpropanoic acid has a molecular weight of 383.49 g/mol, XLogP of 4.09, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-methyl-4-propan-2-ylphenoxy)butanoylamino]-3-phenylpropanoic acid is sourced from PubChem (CID 53263998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).