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

C17H24ClNO3 — CID 120532467

IUPAC3-[[3-(3-chlorophenyl)-2-methylpropanoyl]amino]-3-ethylpentanoic acid
SMILESCCC(CC)(CC(=O)O)NC(=O)C(C)Cc1cccc(Cl)c1
InChIInChI=1S/C17H24ClNO3/c1-4-17(5-2,11-15(20)21)19-16(22)12(3)9-13-7-6-8-14(18)10-13/h6-8,10,12H,4-5,9,11H2,1-3H3,(H,19,22)(H,20,21)
InChIKeyRJGHYRBFXJBGAN-UHFFFAOYSA-N
MW325.84 g/mol
LogP3.67
Rot. Bonds8

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

3-[[3-(3-chlorophenyl)-2-methylpropanoyl]amino]-3-ethylpentanoic acid (PubChem CID 120532467) has the molecular formula C17H24ClNO3 and a molecular weight of 325.84 g/mol. Its IUPAC name is 3-[[3-(3-chlorophenyl)-2-methylpropanoyl]amino]-3-ethylpentanoic acid.

Molecular Properties

Compound Name3-[[3-(3-chlorophenyl)-2-methylpropanoyl]amino]-3-ethylpentanoic acid
PubChem CID120532467
Molecular FormulaC17H24ClNO3
Molecular Weight325.84 g/mol
Exact Mass325.14
IUPAC Name3-[[3-(3-chlorophenyl)-2-methylpropanoyl]amino]-3-ethylpentanoic acid
SMILESCCC(CC)(CC(=O)O)NC(=O)C(C)Cc1cccc(Cl)c1
InChIInChI=1S/C17H24ClNO3/c1-4-17(5-2,11-15(20)21)19-16(22)12(3)9-13-7-6-8-14(18)10-13/h6-8,10,12H,4-5,9,11H2,1-3H3,(H,19,22)(H,20,21)
InChIKeyRJGHYRBFXJBGAN-UHFFFAOYSA-N
XLogP3.67
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.84
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[[3-(3-chlorophenyl)-2-methylpropanoyl]amino]propanoic acid
CID 120515175
(2R)-3-(3-chlorophenyl)-2-methylpropanoic acid;molecular fluorine
CID 167711983
(2S)-N-(3-chlorophenyl)-2-methyl-3-phenylpropanamide
CID 56610654
4-chloro-3-[[3-(3-chlorophenyl)-2-methylpropanoyl]amino]benzoic acid
CID 141007973
(2S)-3-(3-chlorophenyl)-N-[[1-(2-hydroxyethyl)cyclobutyl]methyl]-2-methylpropanamide
CID 97244080
2-[[3-(3-chlorophenyl)-2-methylpropanoyl]amino]-4-methoxybutanoic acid
CID 120702084
(2S)-2-[1-(3-chlorophenyl)propan-2-ylamino]propanoic acid
CID 122038931
3-(3-chlorophenyl)-N-[2-(2-fluorophenyl)-2-hydroxyethyl]-2-methylpropanamide
CID 109478347
N-tert-butyl-2-[(3-chlorophenyl)methyl-propanoylamino]propanamide
CID 133260357
(2S)-3-(3-chlorophenyl)-2-(fluoroamino)propanoic acid
CID 174451213
(2S)-3-(3-chlorophenyl)-2-hydroxypropanoic acid
CID 39240389
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]-3-ethylpentanoic acid?
The IUPAC name of 3-[[3-(3-chlorophenyl)-2-methylpropanoyl]amino]-3-ethylpentanoic acid (CID 120532467) is 3-[[3-(3-chlorophenyl)-2-methylpropanoyl]amino]-3-ethylpentanoic acid.
What is the SMILES notation for 3-[[3-(3-chlorophenyl)-2-methylpropanoyl]amino]-3-ethylpentanoic acid?
The canonical SMILES for 3-[[3-(3-chlorophenyl)-2-methylpropanoyl]amino]-3-ethylpentanoic acid is CCC(CC)(CC(=O)O)NC(=O)C(C)Cc1cccc(Cl)c1.
What is the InChIKey of 3-[[3-(3-chlorophenyl)-2-methylpropanoyl]amino]-3-ethylpentanoic acid?
The InChIKey is RJGHYRBFXJBGAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClNO3/c1-4-17(5-2,11-15(20)21)19-16(22)12(3)9-13-7-6-8-14(18)10-13/h6-8,10,12H,4-5,9,11H2,1-3H3,(H,19,22)(H,20,21).
What are the key properties of 3-[[3-(3-chlorophenyl)-2-methylpropanoyl]amino]-3-ethylpentanoic acid?
3-[[3-(3-chlorophenyl)-2-methylpropanoyl]amino]-3-ethylpentanoic acid has a molecular weight of 325.84 g/mol, XLogP of 3.67, 8 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]-3-ethylpentanoic acid is sourced from PubChem (CID 120532467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).