3-[[3-(3-chlorophenyl)-2-methylpropanoyl]amino]propanoic acid

C13H16ClNO3 — CID 120515175

IUPAC3-[[3-(3-chlorophenyl)-2-methylpropanoyl]amino]propanoic acid
SMILESCC(Cc1cccc(Cl)c1)C(=O)NCCC(=O)O
InChIInChI=1S/C13H16ClNO3/c1-9(13(18)15-6-5-12(16)17)7-10-3-2-4-11(14)8-10/h2-4,8-9H,5-7H2,1H3,(H,15,18)(H,16,17)
InChIKeyPICRAIRWYXMLGL-UHFFFAOYSA-N
MW269.73 g/mol
LogP2.11
Rot. Bonds6

About 3-[[3-(3-chlorophenyl)-2-methylpropanoyl]amino]propanoic acid

3-[[3-(3-chlorophenyl)-2-methylpropanoyl]amino]propanoic acid (PubChem CID 120515175) has the molecular formula C13H16ClNO3 and a molecular weight of 269.73 g/mol. Its IUPAC name is 3-[[3-(3-chlorophenyl)-2-methylpropanoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[3-(3-chlorophenyl)-2-methylpropanoyl]amino]propanoic acid
PubChem CID120515175
Molecular FormulaC13H16ClNO3
Molecular Weight269.73 g/mol
Exact Mass269.08
IUPAC Name3-[[3-(3-chlorophenyl)-2-methylpropanoyl]amino]propanoic acid
SMILESCC(Cc1cccc(Cl)c1)C(=O)NCCC(=O)O
InChIInChI=1S/C13H16ClNO3/c1-9(13(18)15-6-5-12(16)17)7-10-3-2-4-11(14)8-10/h2-4,8-9H,5-7H2,1H3,(H,15,18)(H,16,17)
InChIKeyPICRAIRWYXMLGL-UHFFFAOYSA-N
XLogP2.11
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.73
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

6-[[3-(3-fluorophenyl)-2-methylpropanoyl]amino]hexanoic acid
CID 119219942
(2R)-3-(3-chlorophenyl)-2-methylpropanoic acid;molecular fluorine
CID 167711983
3-[[3-(3-chlorophenyl)-2-methylpropanoyl]amino]-3-ethylpentanoic acid
CID 120532467
3-(3-chlorophenyl)-N-[2-(2-fluorophenyl)-2-hydroxyethyl]-2-methylpropanamide
CID 109478347
(2S)-N-(3-chlorophenyl)-2-methyl-3-phenylpropanamide
CID 56610654
N-[2-(3-chlorophenyl)ethyl]-2-methyl-3-(methylamino)propanamide
CID 79202005
N-[2-(3-chlorophenyl)ethyl]-2-methylpropanamide
CID 4249207
3-(3-chlorophenyl)-N-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-2-methylpropanamide
CID 109478503
(2S)-3-(3-chlorophenyl)-N-[[1-(2-hydroxyethyl)cyclobutyl]methyl]-2-methylpropanamide
CID 97244080
4-chloro-3-[[3-(3-chlorophenyl)-2-methylpropanoyl]amino]benzoic acid
CID 141007973
2-[[3-(3-chlorophenyl)-2-methylpropanoyl]amino]-4-methoxybutanoic acid
CID 120702084
N-[2-(3-chlorophenyl)ethyl]-3-(ethylamino)-2-methylpropanamide
CID 55122740

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(3-chlorophenyl)-2-methylpropanoyl]amino]propanoic acid?
The IUPAC name of 3-[[3-(3-chlorophenyl)-2-methylpropanoyl]amino]propanoic acid (CID 120515175) is 3-[[3-(3-chlorophenyl)-2-methylpropanoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[3-(3-chlorophenyl)-2-methylpropanoyl]amino]propanoic acid?
The canonical SMILES for 3-[[3-(3-chlorophenyl)-2-methylpropanoyl]amino]propanoic acid is CC(Cc1cccc(Cl)c1)C(=O)NCCC(=O)O.
What is the InChIKey of 3-[[3-(3-chlorophenyl)-2-methylpropanoyl]amino]propanoic acid?
The InChIKey is PICRAIRWYXMLGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO3/c1-9(13(18)15-6-5-12(16)17)7-10-3-2-4-11(14)8-10/h2-4,8-9H,5-7H2,1H3,(H,15,18)(H,16,17).
What are the key properties of 3-[[3-(3-chlorophenyl)-2-methylpropanoyl]amino]propanoic acid?
3-[[3-(3-chlorophenyl)-2-methylpropanoyl]amino]propanoic acid has a molecular weight of 269.73 g/mol, XLogP of 2.11, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(3-chlorophenyl)-2-methylpropanoyl]amino]propanoic acid is sourced from PubChem (CID 120515175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).