2-[(2-methyl-4-phenoxybutanoyl)amino]butanoic acid

C15H21NO4 — CID 119224246

IUPAC2-[(2-methyl-4-phenoxybutanoyl)amino]butanoic acid
SMILESCCC(NC(=O)C(C)CCOc1ccccc1)C(=O)O
InChIInChI=1S/C15H21NO4/c1-3-13(15(18)19)16-14(17)11(2)9-10-20-12-7-5-4-6-8-12/h4-8,11,13H,3,9-10H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyJSHFZPATPCEDPK-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.07
Rot. Bonds8

About 2-[(2-methyl-4-phenoxybutanoyl)amino]butanoic acid

2-[(2-methyl-4-phenoxybutanoyl)amino]butanoic acid (PubChem CID 119224246) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is 2-[(2-methyl-4-phenoxybutanoyl)amino]butanoic acid.

Molecular Properties

Compound Name2-[(2-methyl-4-phenoxybutanoyl)amino]butanoic acid
PubChem CID119224246
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Name2-[(2-methyl-4-phenoxybutanoyl)amino]butanoic acid
SMILESCCC(NC(=O)C(C)CCOc1ccccc1)C(=O)O
InChIInChI=1S/C15H21NO4/c1-3-13(15(18)19)16-14(17)11(2)9-10-20-12-7-5-4-6-8-12/h4-8,11,13H,3,9-10H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyJSHFZPATPCEDPK-UHFFFAOYSA-N
XLogP2.07
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-amino-1-cyclopropylethyl)-2-methyl-4-phenoxybutanamide;hydrochloride
CID 119617229
2,2-dimethyl-3-[(2-methyl-4-phenoxybutanoyl)amino]propanoic acid
CID 119250425
N-(2-hydroxy-2,3-dimethylbutyl)-2-methyl-4-phenoxybutanamide
CID 111499105
propan-2-yl 2-methyl-4-phenoxybutanoate
CID 174931468
(2R)-2-methyl-4-phenoxy-N-(2,4,5-trimethylpyrazol-3-yl)butanamide
CID 95905213
2-(2-phenoxyethyl)hexanoic acid
CID 154500059
2-[2-(2-bromophenoxy)propanoylamino]butanoic acid
CID 119224224
N-[(1-hydroxycyclobutyl)methyl]-2-methyl-4-phenoxybutanamide
CID 111539402
N-[(1-hydroxycyclopentyl)methyl]-2-methyl-4-phenoxybutanamide
CID 111499089
(2R)-2-methyl-N-morpholin-4-yl-4-phenoxybutanamide
CID 95901650
2-methyl-N-morpholin-4-yl-4-phenoxybutanamide
CID 71985237
2-ethyl-5-phenoxypentanoic acid
CID 62936111

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methyl-4-phenoxybutanoyl)amino]butanoic acid?
The IUPAC name of 2-[(2-methyl-4-phenoxybutanoyl)amino]butanoic acid (CID 119224246) is 2-[(2-methyl-4-phenoxybutanoyl)amino]butanoic acid.
What is the SMILES notation for 2-[(2-methyl-4-phenoxybutanoyl)amino]butanoic acid?
The canonical SMILES for 2-[(2-methyl-4-phenoxybutanoyl)amino]butanoic acid is CCC(NC(=O)C(C)CCOc1ccccc1)C(=O)O.
What is the InChIKey of 2-[(2-methyl-4-phenoxybutanoyl)amino]butanoic acid?
The InChIKey is JSHFZPATPCEDPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4/c1-3-13(15(18)19)16-14(17)11(2)9-10-20-12-7-5-4-6-8-12/h4-8,11,13H,3,9-10H2,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 2-[(2-methyl-4-phenoxybutanoyl)amino]butanoic acid?
2-[(2-methyl-4-phenoxybutanoyl)amino]butanoic acid has a molecular weight of 279.34 g/mol, XLogP of 2.07, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methyl-4-phenoxybutanoyl)amino]butanoic acid is sourced from PubChem (CID 119224246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).