3-(3-ethylpentanoylamino)-2-methyl-2-phenylpropanoic acid

C17H25NO3 — CID 120701007

IUPAC3-(3-ethylpentanoylamino)-2-methyl-2-phenylpropanoic acid
SMILESCCC(CC)CC(=O)NCC(C)(C(=O)O)c1ccccc1
InChIInChI=1S/C17H25NO3/c1-4-13(5-2)11-15(19)18-12-17(3,16(20)21)14-9-7-6-8-10-14/h6-10,13H,4-5,11-12H2,1-3H3,(H,18,19)(H,20,21)
InChIKeyHKRQCWAREHXEKM-UHFFFAOYSA-N
MW291.39 g/mol
LogP2.97
Rot. Bonds8

About 3-(3-ethylpentanoylamino)-2-methyl-2-phenylpropanoic acid

3-(3-ethylpentanoylamino)-2-methyl-2-phenylpropanoic acid (PubChem CID 120701007) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is 3-(3-ethylpentanoylamino)-2-methyl-2-phenylpropanoic acid.

Molecular Properties

Compound Name3-(3-ethylpentanoylamino)-2-methyl-2-phenylpropanoic acid
PubChem CID120701007
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Name3-(3-ethylpentanoylamino)-2-methyl-2-phenylpropanoic acid
SMILESCCC(CC)CC(=O)NCC(C)(C(=O)O)c1ccccc1
InChIInChI=1S/C17H25NO3/c1-4-13(5-2)11-15(19)18-12-17(3,16(20)21)14-9-7-6-8-10-14/h6-10,13H,4-5,11-12H2,1-3H3,(H,18,19)(H,20,21)
InChIKeyHKRQCWAREHXEKM-UHFFFAOYSA-N
XLogP2.97
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 ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-(hexanoylamino)-2-methyl-2-phenylpropanoic acid
CID 120700832
3-acetamido-2-methyl-2-phenylpropanoic acid
CID 120701382
3-[3-(4-methoxyphenyl)butanoylamino]-2-methyl-2-phenylpropanoic acid
CID 120701155
2-methyl-3-(3-methylsulfanylpropanoylamino)-2-phenylpropanoic acid
CID 120701360
3-[[2-(4-ethoxyphenoxy)acetyl]amino]-2-methyl-2-phenylpropanoic acid
CID 120700980
3-[(2-ethylbenzoyl)amino]-2-methyl-2-phenylpropanoic acid
CID 120701661
3-[[2-[(4-tert-butylbenzoyl)amino]acetyl]amino]-2-methyl-2-phenylpropanoic acid
CID 120700956
3-(2-ethoxypropanoylamino)-2-methyl-2-phenylpropanoic acid
CID 120701331
3-[(2-cyclohexylacetyl)amino]-2-methyl-2-phenylpropanoic acid
CID 120700962
3-[[2-(2-methoxyphenyl)acetyl]amino]-2-methyl-2-phenylpropanoic acid
CID 120700989
2-methyl-2-phenyl-3-[(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]propanoic acid
CID 120701287
3-(6-acetamidohexanoylamino)-2-methyl-2-phenylpropanoic acid
CID 120700687

Frequently Asked Questions

What is the IUPAC name of 3-(3-ethylpentanoylamino)-2-methyl-2-phenylpropanoic acid?
The IUPAC name of 3-(3-ethylpentanoylamino)-2-methyl-2-phenylpropanoic acid (CID 120701007) is 3-(3-ethylpentanoylamino)-2-methyl-2-phenylpropanoic acid.
What is the SMILES notation for 3-(3-ethylpentanoylamino)-2-methyl-2-phenylpropanoic acid?
The canonical SMILES for 3-(3-ethylpentanoylamino)-2-methyl-2-phenylpropanoic acid is CCC(CC)CC(=O)NCC(C)(C(=O)O)c1ccccc1.
What is the InChIKey of 3-(3-ethylpentanoylamino)-2-methyl-2-phenylpropanoic acid?
The InChIKey is HKRQCWAREHXEKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3/c1-4-13(5-2)11-15(19)18-12-17(3,16(20)21)14-9-7-6-8-10-14/h6-10,13H,4-5,11-12H2,1-3H3,(H,18,19)(H,20,21).
What are the key properties of 3-(3-ethylpentanoylamino)-2-methyl-2-phenylpropanoic acid?
3-(3-ethylpentanoylamino)-2-methyl-2-phenylpropanoic acid has a molecular weight of 291.39 g/mol, XLogP of 2.97, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethylpentanoylamino)-2-methyl-2-phenylpropanoic acid is sourced from PubChem (CID 120701007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).