3-amino-5-(3-chlorophenyl)-2-methylhexanoic acid

C13H18ClNO2 — CID 150915636

IUPAC3-amino-5-(3-chlorophenyl)-2-methylhexanoic acid
SMILESCC(CC(N)C(C)C(=O)O)c1cccc(Cl)c1
InChIInChI=1S/C13H18ClNO2/c1-8(6-12(15)9(2)13(16)17)10-4-3-5-11(14)7-10/h3-5,7-9,12H,6,15H2,1-2H3,(H,16,17)
InChIKeyLCXXAPVXABLBPX-UHFFFAOYSA-N
MW255.75 g/mol
LogP2.88
Rot. Bonds5

About 3-amino-5-(3-chlorophenyl)-2-methylhexanoic acid

3-amino-5-(3-chlorophenyl)-2-methylhexanoic acid (PubChem CID 150915636) has the molecular formula C13H18ClNO2 and a molecular weight of 255.75 g/mol. Its IUPAC name is 3-amino-5-(3-chlorophenyl)-2-methylhexanoic acid.

Molecular Properties

Compound Name3-amino-5-(3-chlorophenyl)-2-methylhexanoic acid
PubChem CID150915636
Molecular FormulaC13H18ClNO2
Molecular Weight255.75 g/mol
Exact Mass255.10
IUPAC Name3-amino-5-(3-chlorophenyl)-2-methylhexanoic acid
SMILESCC(CC(N)C(C)C(=O)O)c1cccc(Cl)c1
InChIInChI=1S/C13H18ClNO2/c1-8(6-12(15)9(2)13(16)17)10-4-3-5-11(14)7-10/h3-5,7-9,12H,6,15H2,1-2H3,(H,16,17)
InChIKeyLCXXAPVXABLBPX-UHFFFAOYSA-N
XLogP2.88
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.75
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-(3-chlorophenyl)butanoic acid
CID 71683749
5-(3-chlorophenyl)hexane-2,3-diol
CID 83924628
(2R)-2-amino-2-(3-chlorophenyl)acetic acid;hydrochloride
CID 91800311
(2S,3S)-3-amino-3-(3-chlorophenyl)-2-hydroxypropanoic acid
CID 2762309
2-(3-chlorophenyl)-3-fluorobutanoic acid
CID 105470514
barium(2+);hydride;2-(2-phenylpropyl)propanedioic acid
CID 174968808
2-(3-chlorophenyl)-3-oxobutanoic acid
CID 118537968
(1R)-1-(3-chlorophenyl)-2-methylpropan-1-ol
CID 93312224
propan-2-yl 2-amino-2-(3-chlorophenyl)acetate
CID 141482559
2-amino-3-(3-chlorophenyl)sulfanylpropanoic acid
CID 62647718
2-[1-(3-chlorophenyl)ethyl-methylamino]propanoic acid
CID 62979883
2-[[1-(3-chlorophenyl)ethyl-methylcarbamoyl]-methylamino]acetic acid
CID 62983892

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-(3-chlorophenyl)-2-methylhexanoic acid?
The IUPAC name of 3-amino-5-(3-chlorophenyl)-2-methylhexanoic acid (CID 150915636) is 3-amino-5-(3-chlorophenyl)-2-methylhexanoic acid.
What is the SMILES notation for 3-amino-5-(3-chlorophenyl)-2-methylhexanoic acid?
The canonical SMILES for 3-amino-5-(3-chlorophenyl)-2-methylhexanoic acid is CC(CC(N)C(C)C(=O)O)c1cccc(Cl)c1.
What is the InChIKey of 3-amino-5-(3-chlorophenyl)-2-methylhexanoic acid?
The InChIKey is LCXXAPVXABLBPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO2/c1-8(6-12(15)9(2)13(16)17)10-4-3-5-11(14)7-10/h3-5,7-9,12H,6,15H2,1-2H3,(H,16,17).
What are the key properties of 3-amino-5-(3-chlorophenyl)-2-methylhexanoic acid?
3-amino-5-(3-chlorophenyl)-2-methylhexanoic acid has a molecular weight of 255.75 g/mol, XLogP of 2.88, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-(3-chlorophenyl)-2-methylhexanoic acid is sourced from PubChem (CID 150915636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).