4-[2-[(3-ethyl-4-methylpentanoyl)amino]ethyl]benzoic acid

C17H25NO3 — CID 119168661

IUPAC4-[2-[(3-ethyl-4-methylpentanoyl)amino]ethyl]benzoic acid
SMILESCCC(CC(=O)NCCc1ccc(C(=O)O)cc1)C(C)C
InChIInChI=1S/C17H25NO3/c1-4-14(12(2)3)11-16(19)18-10-9-13-5-7-15(8-6-13)17(20)21/h5-8,12,14H,4,9-11H2,1-3H3,(H,18,19)(H,20,21)
InChIKeyHCEDKVAMYDFWJU-UHFFFAOYSA-N
MW291.39 g/mol
LogP3.12
Rot. Bonds8

About 4-[2-[(3-ethyl-4-methylpentanoyl)amino]ethyl]benzoic acid

4-[2-[(3-ethyl-4-methylpentanoyl)amino]ethyl]benzoic acid (PubChem CID 119168661) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is 4-[2-[(3-ethyl-4-methylpentanoyl)amino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[(3-ethyl-4-methylpentanoyl)amino]ethyl]benzoic acid
PubChem CID119168661
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Name4-[2-[(3-ethyl-4-methylpentanoyl)amino]ethyl]benzoic acid
SMILESCCC(CC(=O)NCCc1ccc(C(=O)O)cc1)C(C)C
InChIInChI=1S/C17H25NO3/c1-4-14(12(2)3)11-16(19)18-10-9-13-5-7-15(8-6-13)17(20)21/h5-8,12,14H,4,9-11H2,1-3H3,(H,18,19)(H,20,21)
InChIKeyHCEDKVAMYDFWJU-UHFFFAOYSA-N
XLogP3.12
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 ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-[2-[3-(aminomethyl)pentanoylamino]ethyl]benzoic acid
CID 81087496
4-[2-(2-methylbutanoylamino)ethyl]benzoic acid
CID 43665707
4-[2-(butanoylamino)ethyl]benzoic acid
CID 43665716
4-[2-[[(2S)-2-amino-3-methylbutanoyl]amino]ethyl]benzoic acid
CID 61160853
4-[2-[[3-(ethylamino)-2-methylpropanoyl]amino]ethyl]benzoic acid
CID 62837304
4-[2-(4-propan-2-yloxybutanoylamino)ethyl]benzoic acid
CID 120684378
(3S)-3,4,4-trimethyl-N-(2-phenylethyl)pentanamide
CID 97019359
4-[2-[[2-(tert-butylamino)acetyl]amino]ethyl]benzoic acid
CID 79256871
4-[2-[(3-amino-3-methylbutanoyl)amino]ethyl]benzoic acid
CID 64677982
4-[2-[(2-propylsulfonylacetyl)amino]ethyl]benzoic acid
CID 119168684
4-[(3,4-dimethylpentanoylamino)methyl]benzoic acid
CID 119165475
4-[2-[[2-(4-methoxyphenyl)acetyl]amino]ethyl]benzoic acid
CID 45347528

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(3-ethyl-4-methylpentanoyl)amino]ethyl]benzoic acid?
The IUPAC name of 4-[2-[(3-ethyl-4-methylpentanoyl)amino]ethyl]benzoic acid (CID 119168661) is 4-[2-[(3-ethyl-4-methylpentanoyl)amino]ethyl]benzoic acid.
What is the SMILES notation for 4-[2-[(3-ethyl-4-methylpentanoyl)amino]ethyl]benzoic acid?
The canonical SMILES for 4-[2-[(3-ethyl-4-methylpentanoyl)amino]ethyl]benzoic acid is CCC(CC(=O)NCCc1ccc(C(=O)O)cc1)C(C)C.
What is the InChIKey of 4-[2-[(3-ethyl-4-methylpentanoyl)amino]ethyl]benzoic acid?
The InChIKey is HCEDKVAMYDFWJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3/c1-4-14(12(2)3)11-16(19)18-10-9-13-5-7-15(8-6-13)17(20)21/h5-8,12,14H,4,9-11H2,1-3H3,(H,18,19)(H,20,21).
What are the key properties of 4-[2-[(3-ethyl-4-methylpentanoyl)amino]ethyl]benzoic acid?
4-[2-[(3-ethyl-4-methylpentanoyl)amino]ethyl]benzoic acid has a molecular weight of 291.39 g/mol, XLogP of 3.12, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(3-ethyl-4-methylpentanoyl)amino]ethyl]benzoic acid is sourced from PubChem (CID 119168661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).