3-[3-acetyl-N-(3-methylbutanoyl)anilino]propanoic acid

C16H21NO4 — CID 82321334

IUPAC3-[3-acetyl-N-(3-methylbutanoyl)anilino]propanoic acid
SMILESCC(=O)c1cccc(N(CCC(=O)O)C(=O)CC(C)C)c1
InChIInChI=1S/C16H21NO4/c1-11(2)9-15(19)17(8-7-16(20)21)14-6-4-5-13(10-14)12(3)18/h4-6,10-11H,7-9H2,1-3H3,(H,20,21)
InChIKeyLDVTYSSJCRNLEJ-UHFFFAOYSA-N
MW291.35 g/mol
LogP2.74
Rot. Bonds7

About 3-[3-acetyl-N-(3-methylbutanoyl)anilino]propanoic acid

3-[3-acetyl-N-(3-methylbutanoyl)anilino]propanoic acid (PubChem CID 82321334) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is 3-[3-acetyl-N-(3-methylbutanoyl)anilino]propanoic acid.

Molecular Properties

Compound Name3-[3-acetyl-N-(3-methylbutanoyl)anilino]propanoic acid
PubChem CID82321334
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name3-[3-acetyl-N-(3-methylbutanoyl)anilino]propanoic acid
SMILESCC(=O)c1cccc(N(CCC(=O)O)C(=O)CC(C)C)c1
InChIInChI=1S/C16H21NO4/c1-11(2)9-15(19)17(8-7-16(20)21)14-6-4-5-13(10-14)12(3)18/h4-6,10-11H,7-9H2,1-3H3,(H,20,21)
InChIKeyLDVTYSSJCRNLEJ-UHFFFAOYSA-N
XLogP2.74
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[2,6-difluoro-N-(3-methylbutanoyl)anilino]propanoic acid
CID 82321349
3-[2-carboxyethyl(2,2-dimethylpropanoyl)amino]benzoic acid
CID 82321079
3-(3-methyl-N-propanoylanilino)propanoic acid
CID 28764164
3-(3-acetamido-N-(2-methoxyacetyl)anilino)propanoic acid
CID 82321782
N-benzyl-3-(N,3-diacetylanilino)-N-ethylpropanamide
CID 113130656
3-(N-acetyl-3-propoxycarbonylanilino)propanoic acid
CID 82320462
4-(3-acetyl-N-methylanilino)butan-2-one
CID 117029542
N-ethyl-N-(3-hydroxyphenyl)-3-methylbutanamide
CID 107736260
N'-(3-acetylphenyl)-N'-hydroxybutanediamide
CID 174524493
3-(N-(2-propan-2-yloxyacetyl)anilino)propanoic acid
CID 112602036
3-[2-carboxyethyl(cyclopropanecarbonyl)amino]benzoic acid
CID 82321208
N-(3-aminopropyl)-N-(3-methoxyphenyl)-3-methylbutanamide
CID 28767782

Frequently Asked Questions

What is the IUPAC name of 3-[3-acetyl-N-(3-methylbutanoyl)anilino]propanoic acid?
The IUPAC name of 3-[3-acetyl-N-(3-methylbutanoyl)anilino]propanoic acid (CID 82321334) is 3-[3-acetyl-N-(3-methylbutanoyl)anilino]propanoic acid.
What is the SMILES notation for 3-[3-acetyl-N-(3-methylbutanoyl)anilino]propanoic acid?
The canonical SMILES for 3-[3-acetyl-N-(3-methylbutanoyl)anilino]propanoic acid is CC(=O)c1cccc(N(CCC(=O)O)C(=O)CC(C)C)c1.
What is the InChIKey of 3-[3-acetyl-N-(3-methylbutanoyl)anilino]propanoic acid?
The InChIKey is LDVTYSSJCRNLEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c1-11(2)9-15(19)17(8-7-16(20)21)14-6-4-5-13(10-14)12(3)18/h4-6,10-11H,7-9H2,1-3H3,(H,20,21).
What are the key properties of 3-[3-acetyl-N-(3-methylbutanoyl)anilino]propanoic acid?
3-[3-acetyl-N-(3-methylbutanoyl)anilino]propanoic acid has a molecular weight of 291.35 g/mol, XLogP of 2.74, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-acetyl-N-(3-methylbutanoyl)anilino]propanoic acid is sourced from PubChem (CID 82321334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).