sodium 5-(2-chloroanilino)-3-methyl-5-oxo-2-propylpentanoic acid

C15H20ClNNaO3+ — CID 126467976

IUPACsodium 5-(2-chloroanilino)-3-methyl-5-oxo-2-propylpentanoic acid
SMILESCCCC(C(=O)O)C(C)CC(=O)Nc1ccccc1Cl.[Na+]
InChIInChI=1S/C15H20ClNO3.Na/c1-3-6-11(15(19)20)10(2)9-14(18)17-13-8-5-4-7-12(13)16;/h4-5,7-8,10-11H,3,6,9H2,1-2H3,(H,17,18)(H,19,20);/q;+1
InChIKeyJCGHWSOTTUPVGM-UHFFFAOYSA-N
MW320.77 g/mol
LogP0.81
Rot. Bonds7

About sodium 5-(2-chloroanilino)-3-methyl-5-oxo-2-propylpentanoic acid

sodium 5-(2-chloroanilino)-3-methyl-5-oxo-2-propylpentanoic acid (PubChem CID 126467976) has the molecular formula C15H20ClNNaO3+ and a molecular weight of 320.77 g/mol. Its IUPAC name is sodium 5-(2-chloroanilino)-3-methyl-5-oxo-2-propylpentanoic acid.

Molecular Properties

Compound Namesodium 5-(2-chloroanilino)-3-methyl-5-oxo-2-propylpentanoic acid
PubChem CID126467976
Molecular FormulaC15H20ClNNaO3+
Molecular Weight320.77 g/mol
Exact Mass320.10
IUPAC Namesodium 5-(2-chloroanilino)-3-methyl-5-oxo-2-propylpentanoic acid
SMILESCCCC(C(=O)O)C(C)CC(=O)Nc1ccccc1Cl.[Na+]
InChIInChI=1S/C15H20ClNO3.Na/c1-3-6-11(15(19)20)10(2)9-14(18)17-13-8-5-4-7-12(13)16;/h4-5,7-8,10-11H,3,6,9H2,1-2H3,(H,17,18)(H,19,20);/q;+1
InChIKeyJCGHWSOTTUPVGM-UHFFFAOYSA-N
XLogP0.81
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.77
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

5-(2-chloroanilino)-2-ethyl-3-methyl-5-oxopentanoic acid
CID 3152083
5-(2-chloroanilino)-3-methyl-5-oxopentanoic acid
CID 45126722
4-(2-chloroanilino)-2-(3-methylbutylamino)-4-oxobutanoic acid
CID 4047914
(2R)-2-[(2-chlorophenyl)carbamoylamino]pentanoic acid
CID 107564789
(2R,3S)-2-[(2-chlorophenyl)carbamoylamino]-3-methylpentanoic acid
CID 51554188
2-[2-(2-chloroanilino)-2-oxoethyl]sulfinylpropanoic acid
CID 54883256
2-[4-oxo-4-(2-phenylhydrazinyl)butan-2-yl]hexanoic acid
CID 3152084
3-amino-N-(2-chlorophenyl)-3-phenylpropanamide
CID 24695343
5-(N-chloroanilino)-3-methyl-5-oxo-2-propylpentanoic acid
CID 20980752
N-(2-chlorophenyl)hexanamide
CID 4644560
(2R)-5-(2-chloroanilino)-2-ethyl-5-oxopentanoate
CID 6937398
(2S)-5-(2-chloroanilino)-2-ethyl-5-oxopentanoate
CID 6937397

Frequently Asked Questions

What is the IUPAC name of sodium 5-(2-chloroanilino)-3-methyl-5-oxo-2-propylpentanoic acid?
The IUPAC name of sodium 5-(2-chloroanilino)-3-methyl-5-oxo-2-propylpentanoic acid (CID 126467976) is sodium 5-(2-chloroanilino)-3-methyl-5-oxo-2-propylpentanoic acid.
What is the SMILES notation for sodium 5-(2-chloroanilino)-3-methyl-5-oxo-2-propylpentanoic acid?
The canonical SMILES for sodium 5-(2-chloroanilino)-3-methyl-5-oxo-2-propylpentanoic acid is CCCC(C(=O)O)C(C)CC(=O)Nc1ccccc1Cl.[Na+].
What is the InChIKey of sodium 5-(2-chloroanilino)-3-methyl-5-oxo-2-propylpentanoic acid?
The InChIKey is JCGHWSOTTUPVGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO3.Na/c1-3-6-11(15(19)20)10(2)9-14(18)17-13-8-5-4-7-12(13)16;/h4-5,7-8,10-11H,3,6,9H2,1-2H3,(H,17,18)(H,19,20);/q;+1.
What are the key properties of sodium 5-(2-chloroanilino)-3-methyl-5-oxo-2-propylpentanoic acid?
sodium 5-(2-chloroanilino)-3-methyl-5-oxo-2-propylpentanoic acid has a molecular weight of 320.77 g/mol, XLogP of 0.81, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 5-(2-chloroanilino)-3-methyl-5-oxo-2-propylpentanoic acid is sourced from PubChem (CID 126467976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).