4-[4-(4-methoxyphenyl)butanoylamino]-4-methylpentanoic acid

C17H25NO4 — CID 119203801

IUPAC4-[4-(4-methoxyphenyl)butanoylamino]-4-methylpentanoic acid
SMILESCOc1ccc(CCCC(=O)NC(C)(C)CCC(=O)O)cc1
InChIInChI=1S/C17H25NO4/c1-17(2,12-11-16(20)21)18-15(19)6-4-5-13-7-9-14(22-3)10-8-13/h7-10H,4-6,11-12H2,1-3H3,(H,18,19)(H,20,21)
InChIKeyKHYMZVMBSAIQJK-UHFFFAOYSA-N
MW307.39 g/mol
LogP2.78
Rot. Bonds9

About 4-[4-(4-methoxyphenyl)butanoylamino]-4-methylpentanoic acid

4-[4-(4-methoxyphenyl)butanoylamino]-4-methylpentanoic acid (PubChem CID 119203801) has the molecular formula C17H25NO4 and a molecular weight of 307.39 g/mol. Its IUPAC name is 4-[4-(4-methoxyphenyl)butanoylamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name4-[4-(4-methoxyphenyl)butanoylamino]-4-methylpentanoic acid
PubChem CID119203801
Molecular FormulaC17H25NO4
Molecular Weight307.39 g/mol
Exact Mass307.18
IUPAC Name4-[4-(4-methoxyphenyl)butanoylamino]-4-methylpentanoic acid
SMILESCOc1ccc(CCCC(=O)NC(C)(C)CCC(=O)O)cc1
InChIInChI=1S/C17H25NO4/c1-17(2,12-11-16(20)21)18-15(19)6-4-5-13-7-9-14(22-3)10-8-13/h7-10H,4-6,11-12H2,1-3H3,(H,18,19)(H,20,21)
InChIKeyKHYMZVMBSAIQJK-UHFFFAOYSA-N
XLogP2.78
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[3-(3,5-dimethoxyphenyl)propanoylamino]-4-methylpentanoic acid
CID 119204166
N-(1-hydroxy-2-methylpropan-2-yl)-3-(4-methoxyphenyl)propanamide
CID 43390565
N-hydroxy-4-(4-methoxyphenyl)butanamide
CID 53384800
N-(1-amino-2,3-dimethylbutan-2-yl)-4-(4-methoxyphenyl)butanamide;hydrochloride
CID 119605619
4-[(4-methoxyphenyl)carbamoylamino]-4-methylpentanoic acid
CID 62043312
4-methyl-4-(4-phenoxybutanoylamino)pentanoic acid
CID 62041775
4-(4-methoxyphenyl)-N-phenylbutanamide
CID 48980411
3-[3-(4-methoxyphenyl)propyl-methylamino]propanoic acid
CID 19776427
N-tert-butyl-3-[2-(4-methoxyphenyl)ethylamino]propanamide
CID 109025890
4-(2-carboxyethyl)-4-[6-(4-methoxyphenoxy)hexanoylamino]heptanedioic acid
CID 101425925
4-methyl-4-[[2-(2-phenylethoxy)acetyl]amino]pentanoic acid
CID 119204238
5-(4-methoxyphenyl)pentanehydrazide
CID 59015987

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-methoxyphenyl)butanoylamino]-4-methylpentanoic acid?
The IUPAC name of 4-[4-(4-methoxyphenyl)butanoylamino]-4-methylpentanoic acid (CID 119203801) is 4-[4-(4-methoxyphenyl)butanoylamino]-4-methylpentanoic acid.
What is the SMILES notation for 4-[4-(4-methoxyphenyl)butanoylamino]-4-methylpentanoic acid?
The canonical SMILES for 4-[4-(4-methoxyphenyl)butanoylamino]-4-methylpentanoic acid is COc1ccc(CCCC(=O)NC(C)(C)CCC(=O)O)cc1.
What is the InChIKey of 4-[4-(4-methoxyphenyl)butanoylamino]-4-methylpentanoic acid?
The InChIKey is KHYMZVMBSAIQJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO4/c1-17(2,12-11-16(20)21)18-15(19)6-4-5-13-7-9-14(22-3)10-8-13/h7-10H,4-6,11-12H2,1-3H3,(H,18,19)(H,20,21).
What are the key properties of 4-[4-(4-methoxyphenyl)butanoylamino]-4-methylpentanoic acid?
4-[4-(4-methoxyphenyl)butanoylamino]-4-methylpentanoic acid has a molecular weight of 307.39 g/mol, XLogP of 2.78, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-methoxyphenyl)butanoylamino]-4-methylpentanoic acid is sourced from PubChem (CID 119203801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).