[(3S)-3-amino-2-hydroxypentyl] 2,6-dichlorobenzoate

C12H15Cl2NO3 — CID 58594566

IUPAC[(3S)-3-amino-2-hydroxypentyl] 2,6-dichlorobenzoate
SMILESCC[C@H](N)C(O)COC(=O)c1c(Cl)cccc1Cl
InChIInChI=1S/C12H15Cl2NO3/c1-2-9(15)10(16)6-18-12(17)11-7(13)4-3-5-8(11)14/h3-5,9-10,16H,2,6,15H2,1H3/t9-,10?/m0/s1
InChIKeySBAILSDRBSPZRL-RGURZIINSA-N
MW292.16 g/mol
LogP2.25
Rot. Bonds5

About [(3S)-3-amino-2-hydroxypentyl] 2,6-dichlorobenzoate

[(3S)-3-amino-2-hydroxypentyl] 2,6-dichlorobenzoate (PubChem CID 58594566) has the molecular formula C12H15Cl2NO3 and a molecular weight of 292.16 g/mol. Its IUPAC name is [(3S)-3-amino-2-hydroxypentyl] 2,6-dichlorobenzoate.

Molecular Properties

Compound Name[(3S)-3-amino-2-hydroxypentyl] 2,6-dichlorobenzoate
PubChem CID58594566
Molecular FormulaC12H15Cl2NO3
Molecular Weight292.16 g/mol
Exact Mass291.04
IUPAC Name[(3S)-3-amino-2-hydroxypentyl] 2,6-dichlorobenzoate
SMILESCC[C@H](N)C(O)COC(=O)c1c(Cl)cccc1Cl
InChIInChI=1S/C12H15Cl2NO3/c1-2-9(15)10(16)6-18-12(17)11-7(13)4-3-5-8(11)14/h3-5,9-10,16H,2,6,15H2,1H3/t9-,10?/m0/s1
InChIKeySBAILSDRBSPZRL-RGURZIINSA-N
XLogP2.25
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.16
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2-hydroxy-3-methylpentyl) 2,6-dichlorobenzoate
CID 23597193
[(3S)-2-hydroxy-3-methylpentyl] 2,6-dichlorobenzoate
CID 58594548
[(3S)-3-(methylamino)-2-oxopentyl] 2,6-dichlorobenzoate
CID 59924094
(3S)-3-amino-5-(2,6-dimethylbenzoyl)oxy-4-hydroxypentanoic acid
CID 57093519
2-ethylhexyl 2-amino-6-chlorobenzoate
CID 63663634
propyl 2-chloro-6-fluorobenzoate
CID 43389524
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2,6-dichlorobenzoate
CID 2645609
(3-methyl-2-oxobutyl) 2-chloro-6-hydroxybenzoate
CID 166494803
propan-2-yl 2,6-dichlorobenzoate
CID 22149751
[2-oxo-2-(2,3,4,5-tetramethylphenyl)ethyl] 2,6-dichlorobenzoate
CID 18268152
(2-ethoxy-2-oxoethyl) 2-amino-6-chlorobenzoate
CID 63663104
[2-(cyclopropylamino)-2-oxoethyl] 2,6-dichlorobenzoate
CID 2096945

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-amino-2-hydroxypentyl] 2,6-dichlorobenzoate?
The IUPAC name of [(3S)-3-amino-2-hydroxypentyl] 2,6-dichlorobenzoate (CID 58594566) is [(3S)-3-amino-2-hydroxypentyl] 2,6-dichlorobenzoate.
What is the SMILES notation for [(3S)-3-amino-2-hydroxypentyl] 2,6-dichlorobenzoate?
The canonical SMILES for [(3S)-3-amino-2-hydroxypentyl] 2,6-dichlorobenzoate is CC[C@H](N)C(O)COC(=O)c1c(Cl)cccc1Cl.
What is the InChIKey of [(3S)-3-amino-2-hydroxypentyl] 2,6-dichlorobenzoate?
The InChIKey is SBAILSDRBSPZRL-RGURZIINSA-N. The full InChI is InChI=1S/C12H15Cl2NO3/c1-2-9(15)10(16)6-18-12(17)11-7(13)4-3-5-8(11)14/h3-5,9-10,16H,2,6,15H2,1H3/t9-,10?/m0/s1.
What are the key properties of [(3S)-3-amino-2-hydroxypentyl] 2,6-dichlorobenzoate?
[(3S)-3-amino-2-hydroxypentyl] 2,6-dichlorobenzoate has a molecular weight of 292.16 g/mol, XLogP of 2.25, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-amino-2-hydroxypentyl] 2,6-dichlorobenzoate is sourced from PubChem (CID 58594566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).