(2S)-2-[3-(4-ethylphenyl)propanoylamino]-3,3-dimethylbutanoic acid

C17H25NO3 — CID 61144373

IUPAC(2S)-2-[3-(4-ethylphenyl)propanoylamino]-3,3-dimethylbutanoic acid
SMILESCCc1ccc(CCC(=O)N[C@H](C(=O)O)C(C)(C)C)cc1
InChIInChI=1S/C17H25NO3/c1-5-12-6-8-13(9-7-12)10-11-14(19)18-15(16(20)21)17(2,3)4/h6-9,15H,5,10-11H2,1-4H3,(H,18,19)(H,20,21)/t15-/m1/s1
InChIKeyUVBAKLJEUOGIHE-OAHLLOKOSA-N
MW291.39 g/mol
LogP2.80
Rot. Bonds6

About (2S)-2-[3-(4-ethylphenyl)propanoylamino]-3,3-dimethylbutanoic acid

(2S)-2-[3-(4-ethylphenyl)propanoylamino]-3,3-dimethylbutanoic acid (PubChem CID 61144373) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is (2S)-2-[3-(4-ethylphenyl)propanoylamino]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[3-(4-ethylphenyl)propanoylamino]-3,3-dimethylbutanoic acid
PubChem CID61144373
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Name(2S)-2-[3-(4-ethylphenyl)propanoylamino]-3,3-dimethylbutanoic acid
SMILESCCc1ccc(CCC(=O)N[C@H](C(=O)O)C(C)(C)C)cc1
InChIInChI=1S/C17H25NO3/c1-5-12-6-8-13(9-7-12)10-11-14(19)18-15(16(20)21)17(2,3)4/h6-9,15H,5,10-11H2,1-4H3,(H,18,19)(H,20,21)/t15-/m1/s1
InChIKeyUVBAKLJEUOGIHE-OAHLLOKOSA-N
XLogP2.80
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-[3-(4-ethylphenyl)propanoylamino]-3-hydroxypropanoic acid
CID 61152444
2-[(4-ethylphenyl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 61190716
(2R)-2-[(4-ethylphenyl)methylcarbamoylamino]-3,3-dimethylbutanoic acid
CID 106900425
2-[[(4-ethylphenyl)-methylcarbamoyl]amino]-3,3-dimethylbutanoic acid
CID 62003824
(2R)-2-[[2-(4-fluorophenyl)acetyl]amino]-3,3-dimethylbutanoic acid
CID 103926387
2-[[2-(4-fluorophenyl)acetyl]amino]-3,3-dimethylbutanoic acid
CID 43467961
3-(4-ethylphenyl)-N-[(2R)-1-hydroxybutan-2-yl]propanamide
CID 103920079
2-[3-(4-ethylphenyl)propanoylamino]-4-methylsulfanylbutanoic acid
CID 43091814
(2R)-2-[3-(2,4-dichlorophenyl)propanoylamino]-3,3-dimethylbutanoic acid
CID 103926441
(2S)-2-[[2-(3,4-dimethylphenyl)acetyl]amino]-3,3-dimethylbutanoic acid
CID 62553286
(2R)-2-[3-(ethylamino)propanoylamino]-3,3-dimethylbutanoic acid
CID 103927366
2-[4-(4-ethylphenyl)butanoylamino]-3-hydroxypropanoic acid
CID 82224311

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-(4-ethylphenyl)propanoylamino]-3,3-dimethylbutanoic acid?
The IUPAC name of (2S)-2-[3-(4-ethylphenyl)propanoylamino]-3,3-dimethylbutanoic acid (CID 61144373) is (2S)-2-[3-(4-ethylphenyl)propanoylamino]-3,3-dimethylbutanoic acid.
What is the SMILES notation for (2S)-2-[3-(4-ethylphenyl)propanoylamino]-3,3-dimethylbutanoic acid?
The canonical SMILES for (2S)-2-[3-(4-ethylphenyl)propanoylamino]-3,3-dimethylbutanoic acid is CCc1ccc(CCC(=O)N[C@H](C(=O)O)C(C)(C)C)cc1.
What is the InChIKey of (2S)-2-[3-(4-ethylphenyl)propanoylamino]-3,3-dimethylbutanoic acid?
The InChIKey is UVBAKLJEUOGIHE-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H25NO3/c1-5-12-6-8-13(9-7-12)10-11-14(19)18-15(16(20)21)17(2,3)4/h6-9,15H,5,10-11H2,1-4H3,(H,18,19)(H,20,21)/t15-/m1/s1.
What are the key properties of (2S)-2-[3-(4-ethylphenyl)propanoylamino]-3,3-dimethylbutanoic acid?
(2S)-2-[3-(4-ethylphenyl)propanoylamino]-3,3-dimethylbutanoic acid has a molecular weight of 291.39 g/mol, XLogP of 2.80, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-(4-ethylphenyl)propanoylamino]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 61144373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).