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

C16H23NO4 — CID 107563152

IUPAC(2R)-2-[4-(2-methylphenoxy)butanoylamino]pentanoic acid
SMILESCCC[C@@H](NC(=O)CCCOc1ccccc1C)C(=O)O
InChIInChI=1S/C16H23NO4/c1-3-7-13(16(19)20)17-15(18)10-6-11-21-14-9-5-4-8-12(14)2/h4-5,8-9,13H,3,6-7,10-11H2,1-2H3,(H,17,18)(H,19,20)/t13-/m1/s1
InChIKeySZULEVMREVRDLK-CYBMUJFWSA-N
MW293.36 g/mol
LogP2.52
Rot. Bonds9

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

(2R)-2-[4-(2-methylphenoxy)butanoylamino]pentanoic acid (PubChem CID 107563152) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is (2R)-2-[4-(2-methylphenoxy)butanoylamino]pentanoic acid.

Molecular Properties

Compound Name(2R)-2-[4-(2-methylphenoxy)butanoylamino]pentanoic acid
PubChem CID107563152
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Name(2R)-2-[4-(2-methylphenoxy)butanoylamino]pentanoic acid
SMILESCCC[C@@H](NC(=O)CCCOc1ccccc1C)C(=O)O
InChIInChI=1S/C16H23NO4/c1-3-7-13(16(19)20)17-15(18)10-6-11-21-14-9-5-4-8-12(14)2/h4-5,8-9,13H,3,6-7,10-11H2,1-2H3,(H,17,18)(H,19,20)/t13-/m1/s1
InChIKeySZULEVMREVRDLK-CYBMUJFWSA-N
XLogP2.52
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 52.52
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-methoxy-2-[3-(2-methylphenoxy)propanoylamino]butanoic acid
CID 62478591
ethyl 2-[4-(2-methylphenoxy)butanoylamino]propanoate
CID 61343880
(2S)-3-methyl-2-[4-(2-methylphenoxy)butanoylamino]butanoic acid
CID 61137299
2-[4-(2-chlorophenoxy)butanoylamino]butanoic acid
CID 119223409
(2S)-4-hydroxy-2-[[2-(2-methylphenoxy)acetyl]amino]butanoic acid
CID 114004863
(2S)-2-hydroxy-4-[4-(2-methylphenoxy)butanoylamino]butanoic acid
CID 107834348
(2S)-2-(4-ethoxybutanoylamino)pentanoic acid
CID 107564387
(2S)-N-(2-hydroxyethyl)-4-methyl-2-[4-(2-methylphenoxy)butanoylamino]pentanamide
CID 86779814
(2R)-2-[[2-(2-ethoxyphenoxy)acetyl]amino]pentanoic acid
CID 107563000
(2S)-2-(8-phenyloctanoylamino)pentanoic acid
CID 67898131
2-[[2-(2-chlorophenoxy)acetyl]amino]pentanoic acid
CID 43630726
2-[[2-(2,4-dimethylphenoxy)acetyl]amino]pentanoic acid
CID 43630685

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-(2-methylphenoxy)butanoylamino]pentanoic acid?
The IUPAC name of (2R)-2-[4-(2-methylphenoxy)butanoylamino]pentanoic acid (CID 107563152) is (2R)-2-[4-(2-methylphenoxy)butanoylamino]pentanoic acid.
What is the SMILES notation for (2R)-2-[4-(2-methylphenoxy)butanoylamino]pentanoic acid?
The canonical SMILES for (2R)-2-[4-(2-methylphenoxy)butanoylamino]pentanoic acid is CCC[C@@H](NC(=O)CCCOc1ccccc1C)C(=O)O.
What is the InChIKey of (2R)-2-[4-(2-methylphenoxy)butanoylamino]pentanoic acid?
The InChIKey is SZULEVMREVRDLK-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H23NO4/c1-3-7-13(16(19)20)17-15(18)10-6-11-21-14-9-5-4-8-12(14)2/h4-5,8-9,13H,3,6-7,10-11H2,1-2H3,(H,17,18)(H,19,20)/t13-/m1/s1.
What are the key properties of (2R)-2-[4-(2-methylphenoxy)butanoylamino]pentanoic acid?
(2R)-2-[4-(2-methylphenoxy)butanoylamino]pentanoic acid has a molecular weight of 293.36 g/mol, XLogP of 2.52, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-(2-methylphenoxy)butanoylamino]pentanoic acid is sourced from PubChem (CID 107563152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).