2-[2-(4-methoxyphenyl)butanoylamino]-3-methylpentanoic acid

C17H25NO4 — CID 120686644

IUPAC2-[2-(4-methoxyphenyl)butanoylamino]-3-methylpentanoic acid
SMILESCCC(C(=O)NC(C(=O)O)C(C)CC)c1ccc(OC)cc1
InChIInChI=1S/C17H25NO4/c1-5-11(3)15(17(20)21)18-16(19)14(6-2)12-7-9-13(22-4)10-8-12/h7-11,14-15H,5-6H2,1-4H3,(H,18,19)(H,20,21)
InChIKeyQGUPREMZHZAHOG-UHFFFAOYSA-N
MW307.39 g/mol
LogP2.80
Rot. Bonds8

About 2-[2-(4-methoxyphenyl)butanoylamino]-3-methylpentanoic acid

2-[2-(4-methoxyphenyl)butanoylamino]-3-methylpentanoic acid (PubChem CID 120686644) has the molecular formula C17H25NO4 and a molecular weight of 307.39 g/mol. Its IUPAC name is 2-[2-(4-methoxyphenyl)butanoylamino]-3-methylpentanoic acid.

Molecular Properties

Compound Name2-[2-(4-methoxyphenyl)butanoylamino]-3-methylpentanoic acid
PubChem CID120686644
Molecular FormulaC17H25NO4
Molecular Weight307.39 g/mol
Exact Mass307.18
IUPAC Name2-[2-(4-methoxyphenyl)butanoylamino]-3-methylpentanoic acid
SMILESCCC(C(=O)NC(C(=O)O)C(C)CC)c1ccc(OC)cc1
InChIInChI=1S/C17H25NO4/c1-5-11(3)15(17(20)21)18-16(19)14(6-2)12-7-9-13(22-4)10-8-12/h7-11,14-15H,5-6H2,1-4H3,(H,18,19)(H,20,21)
InChIKeyQGUPREMZHZAHOG-UHFFFAOYSA-N
XLogP2.80
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(4-methoxyphenyl)propyl]-2-phenylbutanamide
CID 43027690
2-(2,3-dimethylpentanoylamino)-2-(4-methoxyphenyl)acetic acid
CID 120530355
(2S)-2-[[(4-methoxyphenyl)-methylcarbamoyl]amino]-3-methylpentanoic acid
CID 62001738
3-(4-fluorophenyl)-3-[2-(4-methoxyphenyl)butanoylamino]propanoic acid
CID 120684395
(2R)-2-[2-(4-methoxyphenyl)propanoylamino]-3-methylbutanoic acid
CID 119369486
2-[2-(4-methoxyphenyl)butanoylamino]-2-methylbutanoic acid
CID 120686275
2-[2-(4-methoxyphenyl)butanoyl-methylamino]propanoic acid
CID 120686583
(2S,3S)-2-[(4-methoxy-2-methylphenyl)carbamoylamino]-3-methylpentanoic acid
CID 62871543
4-[2-(4-methoxyphenyl)butanoylamino]-5-phenylpentanoic acid
CID 120690192
6-[2-(4-methoxyphenyl)butanoylamino]hexanoic acid
CID 120686933
(2S)-2-[(2-hydroxy-5-methoxybenzoyl)amino]-3-methylpentanoic acid
CID 61174665
(2S,3S)-3-methyl-2-(2-methylpropanoylamino)pentanoic acid
CID 30050139

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methoxyphenyl)butanoylamino]-3-methylpentanoic acid?
The IUPAC name of 2-[2-(4-methoxyphenyl)butanoylamino]-3-methylpentanoic acid (CID 120686644) is 2-[2-(4-methoxyphenyl)butanoylamino]-3-methylpentanoic acid.
What is the SMILES notation for 2-[2-(4-methoxyphenyl)butanoylamino]-3-methylpentanoic acid?
The canonical SMILES for 2-[2-(4-methoxyphenyl)butanoylamino]-3-methylpentanoic acid is CCC(C(=O)NC(C(=O)O)C(C)CC)c1ccc(OC)cc1.
What is the InChIKey of 2-[2-(4-methoxyphenyl)butanoylamino]-3-methylpentanoic acid?
The InChIKey is QGUPREMZHZAHOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO4/c1-5-11(3)15(17(20)21)18-16(19)14(6-2)12-7-9-13(22-4)10-8-12/h7-11,14-15H,5-6H2,1-4H3,(H,18,19)(H,20,21).
What are the key properties of 2-[2-(4-methoxyphenyl)butanoylamino]-3-methylpentanoic acid?
2-[2-(4-methoxyphenyl)butanoylamino]-3-methylpentanoic acid has a molecular weight of 307.39 g/mol, XLogP of 2.80, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methoxyphenyl)butanoylamino]-3-methylpentanoic acid is sourced from PubChem (CID 120686644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).