4-methyl-2-[[4-(2-methylphenoxy)butanoylamino]methyl]pentanoic acid

C18H27NO4 — CID 119253595

IUPAC4-methyl-2-[[4-(2-methylphenoxy)butanoylamino]methyl]pentanoic acid
SMILESCc1ccccc1OCCCC(=O)NCC(CC(C)C)C(=O)O
InChIInChI=1S/C18H27NO4/c1-13(2)11-15(18(21)22)12-19-17(20)9-6-10-23-16-8-5-4-7-14(16)3/h4-5,7-8,13,15H,6,9-12H2,1-3H3,(H,19,20)(H,21,22)
InChIKeyCUXKGMBVYSSQII-UHFFFAOYSA-N
MW321.42 g/mol
LogP3.02
Rot. Bonds10

About 4-methyl-2-[[4-(2-methylphenoxy)butanoylamino]methyl]pentanoic acid

4-methyl-2-[[4-(2-methylphenoxy)butanoylamino]methyl]pentanoic acid (PubChem CID 119253595) has the molecular formula C18H27NO4 and a molecular weight of 321.42 g/mol. Its IUPAC name is 4-methyl-2-[[4-(2-methylphenoxy)butanoylamino]methyl]pentanoic acid.

Molecular Properties

Compound Name4-methyl-2-[[4-(2-methylphenoxy)butanoylamino]methyl]pentanoic acid
PubChem CID119253595
Molecular FormulaC18H27NO4
Molecular Weight321.42 g/mol
Exact Mass321.19
IUPAC Name4-methyl-2-[[4-(2-methylphenoxy)butanoylamino]methyl]pentanoic acid
SMILESCc1ccccc1OCCCC(=O)NCC(CC(C)C)C(=O)O
InChIInChI=1S/C18H27NO4/c1-13(2)11-15(18(21)22)12-19-17(20)9-6-10-23-16-8-5-4-7-14(16)3/h4-5,7-8,13,15H,6,9-12H2,1-3H3,(H,19,20)(H,21,22)
InChIKeyCUXKGMBVYSSQII-UHFFFAOYSA-N
XLogP3.02
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 53.02
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

(2S)-2-hydroxy-4-[4-(2-methylphenoxy)butanoylamino]butanoic acid
CID 107834348
N-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-4-(2-methylphenoxy)butanamide
CID 55538099
4-methyl-2-[[3-(2-methylphenyl)butanoylamino]methyl]pentanoic acid
CID 119252905
(2S)-3-methyl-2-[4-(2-methylphenoxy)butanoylamino]butanoic acid
CID 61137299
(2S)-N-(2-hydroxyethyl)-4-methyl-2-[4-(2-methylphenoxy)butanoylamino]pentanamide
CID 86779814
2-[(4-fluorophenyl)methyl]-3-[4-(2-methylphenoxy)butanoylamino]propanamide
CID 60601122
N-[2-(2-fluorophenyl)-2-hydroxyethyl]-4-(2-methylphenoxy)butanamide
CID 111565790
N-(2-ethylbutyl)-3-(2-methylphenoxy)propanamide
CID 115612578
N-(3-methoxypropyl)-4-(2-methylphenoxy)butanamide
CID 127115832
(2R)-2-[4-(2-methylphenoxy)butanoylamino]pentanoic acid
CID 107563152
ethyl 2-[4-(2-methylphenoxy)butanoylamino]propanoate
CID 61343880
N-[2-(2-methylphenoxy)ethyl]-4-phenylbutanamide
CID 60538344

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[[4-(2-methylphenoxy)butanoylamino]methyl]pentanoic acid?
The IUPAC name of 4-methyl-2-[[4-(2-methylphenoxy)butanoylamino]methyl]pentanoic acid (CID 119253595) is 4-methyl-2-[[4-(2-methylphenoxy)butanoylamino]methyl]pentanoic acid.
What is the SMILES notation for 4-methyl-2-[[4-(2-methylphenoxy)butanoylamino]methyl]pentanoic acid?
The canonical SMILES for 4-methyl-2-[[4-(2-methylphenoxy)butanoylamino]methyl]pentanoic acid is Cc1ccccc1OCCCC(=O)NCC(CC(C)C)C(=O)O.
What is the InChIKey of 4-methyl-2-[[4-(2-methylphenoxy)butanoylamino]methyl]pentanoic acid?
The InChIKey is CUXKGMBVYSSQII-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO4/c1-13(2)11-15(18(21)22)12-19-17(20)9-6-10-23-16-8-5-4-7-14(16)3/h4-5,7-8,13,15H,6,9-12H2,1-3H3,(H,19,20)(H,21,22).
What are the key properties of 4-methyl-2-[[4-(2-methylphenoxy)butanoylamino]methyl]pentanoic acid?
4-methyl-2-[[4-(2-methylphenoxy)butanoylamino]methyl]pentanoic acid has a molecular weight of 321.42 g/mol, XLogP of 3.02, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[[4-(2-methylphenoxy)butanoylamino]methyl]pentanoic acid is sourced from PubChem (CID 119253595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).