3-[4-(3-ethylpentanoylamino)phenyl]-2-methylpropanoic acid

C17H25NO3 — CID 120541519

IUPAC3-[4-(3-ethylpentanoylamino)phenyl]-2-methylpropanoic acid
SMILESCCC(CC)CC(=O)Nc1ccc(CC(C)C(=O)O)cc1
InChIInChI=1S/C17H25NO3/c1-4-13(5-2)11-16(19)18-15-8-6-14(7-9-15)10-12(3)17(20)21/h6-9,12-13H,4-5,10-11H2,1-3H3,(H,18,19)(H,20,21)
InChIKeyHKDPZHOJZFBTCU-UHFFFAOYSA-N
MW291.39 g/mol
LogP3.71
Rot. Bonds8

About 3-[4-(3-ethylpentanoylamino)phenyl]-2-methylpropanoic acid

3-[4-(3-ethylpentanoylamino)phenyl]-2-methylpropanoic acid (PubChem CID 120541519) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is 3-[4-(3-ethylpentanoylamino)phenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[4-(3-ethylpentanoylamino)phenyl]-2-methylpropanoic acid
PubChem CID120541519
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Name3-[4-(3-ethylpentanoylamino)phenyl]-2-methylpropanoic acid
SMILESCCC(CC)CC(=O)Nc1ccc(CC(C)C(=O)O)cc1
InChIInChI=1S/C17H25NO3/c1-4-13(5-2)11-16(19)18-15-8-6-14(7-9-15)10-12(3)17(20)21/h6-9,12-13H,4-5,10-11H2,1-3H3,(H,18,19)(H,20,21)
InChIKeyHKDPZHOJZFBTCU-UHFFFAOYSA-N
XLogP3.71
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-methyl-3-[4-(3-phenylbutanoylamino)phenyl]propanoic acid
CID 120540601
2-methyl-4-[4-(2-methylpropyl)anilino]-4-oxobutanoic acid
CID 115164929
2-methyl-3-[4-[(2-methylsulfanylacetyl)amino]phenyl]propanoic acid
CID 120540736
3-[4-(2,3-dimethylpentanoylamino)phenyl]-2-methylpropanoic acid
CID 120541285
2-methyl-3-[4-[[4-oxo-4-(propylamino)butanoyl]amino]phenyl]propanoic acid
CID 120541478
3-[4-(3-methoxypropanoylamino)phenyl]-2-methylpropanoic acid
CID 120541337
2-methyl-3-[4-(prop-1-en-2-ylamino)phenyl]propanoic acid
CID 154659493
3-[4-[[4-(4-ethylphenyl)-4-oxobutanoyl]amino]phenyl]-2-methylpropanoic acid
CID 120690041
2-methyl-3-[4-[[2-(2-methylphenyl)acetyl]amino]phenyl]propanoic acid
CID 120540582
3-[4-(2,4-dimethylpent-4-enoylamino)phenyl]-2-methylpropanoic acid
CID 120690043
(2R)-2-methyl-3-[4-[[2-(6-methyl-3-pyridinyl)acetyl]amino]phenyl]propanoic acid
CID 129401449
3-[4-[[2-[4-(difluoromethoxy)phenyl]acetyl]amino]phenyl]-2-methylpropanoic acid
CID 120541324

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-ethylpentanoylamino)phenyl]-2-methylpropanoic acid?
The IUPAC name of 3-[4-(3-ethylpentanoylamino)phenyl]-2-methylpropanoic acid (CID 120541519) is 3-[4-(3-ethylpentanoylamino)phenyl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[4-(3-ethylpentanoylamino)phenyl]-2-methylpropanoic acid?
The canonical SMILES for 3-[4-(3-ethylpentanoylamino)phenyl]-2-methylpropanoic acid is CCC(CC)CC(=O)Nc1ccc(CC(C)C(=O)O)cc1.
What is the InChIKey of 3-[4-(3-ethylpentanoylamino)phenyl]-2-methylpropanoic acid?
The InChIKey is HKDPZHOJZFBTCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3/c1-4-13(5-2)11-16(19)18-15-8-6-14(7-9-15)10-12(3)17(20)21/h6-9,12-13H,4-5,10-11H2,1-3H3,(H,18,19)(H,20,21).
What are the key properties of 3-[4-(3-ethylpentanoylamino)phenyl]-2-methylpropanoic acid?
3-[4-(3-ethylpentanoylamino)phenyl]-2-methylpropanoic acid has a molecular weight of 291.39 g/mol, XLogP of 3.71, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-ethylpentanoylamino)phenyl]-2-methylpropanoic acid is sourced from PubChem (CID 120541519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).