3-[2-methyl-N-(pentan-3-ylcarbamoyl)anilino]propanoic acid

C16H24N2O3 — CID 61188137

IUPAC3-[2-methyl-N-(pentan-3-ylcarbamoyl)anilino]propanoic acid
SMILESCCC(CC)NC(=O)N(CCC(=O)O)c1ccccc1C
InChIInChI=1S/C16H24N2O3/c1-4-13(5-2)17-16(21)18(11-10-15(19)20)14-9-7-6-8-12(14)3/h6-9,13H,4-5,10-11H2,1-3H3,(H,17,21)(H,19,20)
InChIKeyCDKIXJYWEISTQN-UHFFFAOYSA-N
MW292.38 g/mol
LogP3.17
Rot. Bonds7

About 3-[2-methyl-N-(pentan-3-ylcarbamoyl)anilino]propanoic acid

3-[2-methyl-N-(pentan-3-ylcarbamoyl)anilino]propanoic acid (PubChem CID 61188137) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is 3-[2-methyl-N-(pentan-3-ylcarbamoyl)anilino]propanoic acid.

Molecular Properties

Compound Name3-[2-methyl-N-(pentan-3-ylcarbamoyl)anilino]propanoic acid
PubChem CID61188137
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Name3-[2-methyl-N-(pentan-3-ylcarbamoyl)anilino]propanoic acid
SMILESCCC(CC)NC(=O)N(CCC(=O)O)c1ccccc1C
InChIInChI=1S/C16H24N2O3/c1-4-13(5-2)17-16(21)18(11-10-15(19)20)14-9-7-6-8-12(14)3/h6-9,13H,4-5,10-11H2,1-3H3,(H,17,21)(H,19,20)
InChIKeyCDKIXJYWEISTQN-UHFFFAOYSA-N
XLogP3.17
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[N-(2-ethylbutanoyl)-2-methylanilino]propanoic acid
CID 28764123
3-[N-(1-methoxypropan-2-ylcarbamoyl)-2-methylanilino]propanoic acid
CID 61183120
3-(N-[(2S)-2-aminobutanoyl]-2-methylanilino)propanoic acid
CID 79023548
3-(N-[1-hydroxypropan-2-yl(methyl)carbamoyl]-2-methylanilino)propanoic acid
CID 104553144
4-[N-(pentan-3-ylcarbamoyl)anilino]butanoic acid
CID 61188489
3-(N-heptanoyl-2-methylanilino)propanoic acid
CID 60832644
3-[N-(2,2-dimethylpropylcarbamoyl)-2-methylanilino]propanoic acid
CID 61209422
3-(2-methyl-N-pentan-3-ylanilino)propanoic acid
CID 65059233
3-[2-methyl-N-[2-(methylamino)propanoyl]anilino]propanoic acid
CID 55096511
3-(N-[2-(ethylamino)-2-methylpropanoyl]-2-methylanilino)propanoic acid
CID 62834411
3-[2-methyl-N-(pent-3-ynylcarbamoyl)anilino]propanoic acid
CID 116644797
3-[N-(3-methoxypropanoyl)-2-methylanilino]propanoic acid
CID 62590215

Frequently Asked Questions

What is the IUPAC name of 3-[2-methyl-N-(pentan-3-ylcarbamoyl)anilino]propanoic acid?
The IUPAC name of 3-[2-methyl-N-(pentan-3-ylcarbamoyl)anilino]propanoic acid (CID 61188137) is 3-[2-methyl-N-(pentan-3-ylcarbamoyl)anilino]propanoic acid.
What is the SMILES notation for 3-[2-methyl-N-(pentan-3-ylcarbamoyl)anilino]propanoic acid?
The canonical SMILES for 3-[2-methyl-N-(pentan-3-ylcarbamoyl)anilino]propanoic acid is CCC(CC)NC(=O)N(CCC(=O)O)c1ccccc1C.
What is the InChIKey of 3-[2-methyl-N-(pentan-3-ylcarbamoyl)anilino]propanoic acid?
The InChIKey is CDKIXJYWEISTQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-4-13(5-2)17-16(21)18(11-10-15(19)20)14-9-7-6-8-12(14)3/h6-9,13H,4-5,10-11H2,1-3H3,(H,17,21)(H,19,20).
What are the key properties of 3-[2-methyl-N-(pentan-3-ylcarbamoyl)anilino]propanoic acid?
3-[2-methyl-N-(pentan-3-ylcarbamoyl)anilino]propanoic acid has a molecular weight of 292.38 g/mol, XLogP of 3.17, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-methyl-N-(pentan-3-ylcarbamoyl)anilino]propanoic acid is sourced from PubChem (CID 61188137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).