3-(4-chloro-N-pentanoylanilino)-2-methylpropanoic acid

C15H20ClNO3 — CID 82320934

IUPAC3-(4-chloro-N-pentanoylanilino)-2-methylpropanoic acid
SMILESCCCCC(=O)N(CC(C)C(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C15H20ClNO3/c1-3-4-5-14(18)17(10-11(2)15(19)20)13-8-6-12(16)7-9-13/h6-9,11H,3-5,10H2,1-2H3,(H,19,20)
InChIKeyOTGAIBAZKZCORI-UHFFFAOYSA-N
MW297.78 g/mol
LogP3.58
Rot. Bonds7

About 3-(4-chloro-N-pentanoylanilino)-2-methylpropanoic acid

3-(4-chloro-N-pentanoylanilino)-2-methylpropanoic acid (PubChem CID 82320934) has the molecular formula C15H20ClNO3 and a molecular weight of 297.78 g/mol. Its IUPAC name is 3-(4-chloro-N-pentanoylanilino)-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(4-chloro-N-pentanoylanilino)-2-methylpropanoic acid
PubChem CID82320934
Molecular FormulaC15H20ClNO3
Molecular Weight297.78 g/mol
Exact Mass297.11
IUPAC Name3-(4-chloro-N-pentanoylanilino)-2-methylpropanoic acid
SMILESCCCCC(=O)N(CC(C)C(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C15H20ClNO3/c1-3-4-5-14(18)17(10-11(2)15(19)20)13-8-6-12(16)7-9-13/h6-9,11H,3-5,10H2,1-2H3,(H,19,20)
InChIKeyOTGAIBAZKZCORI-UHFFFAOYSA-N
XLogP3.58
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.78
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[butanoyl(2-carboxypropyl)amino]benzoic acid
CID 82320832
3-(2,4-dimethyl-N-pentanoylanilino)-2-methylpropanoic acid
CID 82320928
2-(4-chloro-N-octanoylanilino)acetic acid
CID 60826659
3-(2-ethyl-6-methyl-N-pentanoylanilino)-2-methylpropanoic acid
CID 82320927
3-[4-(dimethylamino)-N-propanoylanilino]-2-methylpropanoic acid
CID 82320709
5-(4-chloro-N-ethylanilino)-5-oxopentanoic acid
CID 59823928
3-[N-(1-carboxyethyl)-4-chloroanilino]-2-methylpropanoic acid
CID 82317255
3-[1,3-benzodioxol-5-yl(butanoyl)amino]-2-methylpropanoic acid
CID 82320810
2-methyl-3-[N-(2-methylpropanoyl)-4-propan-2-ylanilino]propanoic acid
CID 82321032
3-[4-chloro-N-(2-methylprop-2-enyl)anilino]-2-methylpropanoic acid
CID 82319693
3-[3-chloro-N-(3-methylbutanoyl)anilino]-2-methylpropanoic acid
CID 82321380
2-methyl-3-[(4-methylphenyl)methyl-pentanoylamino]propanoic acid
CID 82323566

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-N-pentanoylanilino)-2-methylpropanoic acid?
The IUPAC name of 3-(4-chloro-N-pentanoylanilino)-2-methylpropanoic acid (CID 82320934) is 3-(4-chloro-N-pentanoylanilino)-2-methylpropanoic acid.
What is the SMILES notation for 3-(4-chloro-N-pentanoylanilino)-2-methylpropanoic acid?
The canonical SMILES for 3-(4-chloro-N-pentanoylanilino)-2-methylpropanoic acid is CCCCC(=O)N(CC(C)C(=O)O)c1ccc(Cl)cc1.
What is the InChIKey of 3-(4-chloro-N-pentanoylanilino)-2-methylpropanoic acid?
The InChIKey is OTGAIBAZKZCORI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO3/c1-3-4-5-14(18)17(10-11(2)15(19)20)13-8-6-12(16)7-9-13/h6-9,11H,3-5,10H2,1-2H3,(H,19,20).
What are the key properties of 3-(4-chloro-N-pentanoylanilino)-2-methylpropanoic acid?
3-(4-chloro-N-pentanoylanilino)-2-methylpropanoic acid has a molecular weight of 297.78 g/mol, XLogP of 3.58, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-N-pentanoylanilino)-2-methylpropanoic acid is sourced from PubChem (CID 82320934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).