[(3S)-3-(methylamino)-2-oxopentyl] 2,6-dichlorobenzoate

C13H15Cl2NO3 — CID 59924094

IUPAC[(3S)-3-(methylamino)-2-oxopentyl] 2,6-dichlorobenzoate
SMILESCC[C@H](NC)C(=O)COC(=O)c1c(Cl)cccc1Cl
InChIInChI=1S/C13H15Cl2NO3/c1-3-10(16-2)11(17)7-19-13(18)12-8(14)5-4-6-9(12)15/h4-6,10,16H,3,7H2,1-2H3/t10-/m0/s1
InChIKeyMTILQPVXYOHMLH-JTQLQIEISA-N
MW304.17 g/mol
LogP2.72
Rot. Bonds6

About [(3S)-3-(methylamino)-2-oxopentyl] 2,6-dichlorobenzoate

[(3S)-3-(methylamino)-2-oxopentyl] 2,6-dichlorobenzoate (PubChem CID 59924094) has the molecular formula C13H15Cl2NO3 and a molecular weight of 304.17 g/mol. Its IUPAC name is [(3S)-3-(methylamino)-2-oxopentyl] 2,6-dichlorobenzoate.

Molecular Properties

Compound Name[(3S)-3-(methylamino)-2-oxopentyl] 2,6-dichlorobenzoate
PubChem CID59924094
Molecular FormulaC13H15Cl2NO3
Molecular Weight304.17 g/mol
Exact Mass303.04
IUPAC Name[(3S)-3-(methylamino)-2-oxopentyl] 2,6-dichlorobenzoate
SMILESCC[C@H](NC)C(=O)COC(=O)c1c(Cl)cccc1Cl
InChIInChI=1S/C13H15Cl2NO3/c1-3-10(16-2)11(17)7-19-13(18)12-8(14)5-4-6-9(12)15/h4-6,10,16H,3,7H2,1-2H3/t10-/m0/s1
InChIKeyMTILQPVXYOHMLH-JTQLQIEISA-N
XLogP2.72
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.17
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(3S)-3-amino-2-hydroxypentyl] 2,6-dichlorobenzoate
CID 58594566
(3-methyl-2-oxobutyl) 2-chloro-6-hydroxybenzoate
CID 166494803
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2,6-dichlorobenzoate
CID 2645609
(2-hydroxy-3-methylpentyl) 2,6-dichlorobenzoate
CID 23597193
[(3S)-2-hydroxy-3-methylpentyl] 2,6-dichlorobenzoate
CID 58594548
[2-(cyclopropylamino)-2-oxoethyl] 2,6-dichlorobenzoate
CID 2096945
(2S)-2-(3-acetylsulfanylpropanoylamino)butanoic acid;(3S)-3-(3-acetylsulfanylpropanoylamino)-5-(2,6-dichlorobenzoyl)oxy-4-oxopentanoic acid;[(3S)-3-(3-acetylsulfanylpropanoylamino)-2-oxopentyl] 2,6-dichlorobenzoate;S-[3-[[(3S)-1-chloro-2-oxopentan-3-yl]amino]-3-oxopropyl] ethanethioate;2,6-dichlorobenzoic acid
CID 158035389
(3S)-5-(2,6-dichlorobenzoyl)oxy-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxopentanoic acid
CID 101015800
[(3S)-2,5-dioxo-3-(prop-2-enoxycarbonylamino)-5-prop-1-en-2-yloxypentyl] 2,6-dichlorobenzoate
CID 89029863
[2-(4-methylanilino)-2-oxoethyl] 2,6-dichlorobenzoate
CID 2489040
propan-2-yl 2,6-dichlorobenzoate
CID 22149751
[2-(ethylamino)-2-oxoethyl] 2-amino-6-chlorobenzoate
CID 63662207

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(methylamino)-2-oxopentyl] 2,6-dichlorobenzoate?
The IUPAC name of [(3S)-3-(methylamino)-2-oxopentyl] 2,6-dichlorobenzoate (CID 59924094) is [(3S)-3-(methylamino)-2-oxopentyl] 2,6-dichlorobenzoate.
What is the SMILES notation for [(3S)-3-(methylamino)-2-oxopentyl] 2,6-dichlorobenzoate?
The canonical SMILES for [(3S)-3-(methylamino)-2-oxopentyl] 2,6-dichlorobenzoate is CC[C@H](NC)C(=O)COC(=O)c1c(Cl)cccc1Cl.
What is the InChIKey of [(3S)-3-(methylamino)-2-oxopentyl] 2,6-dichlorobenzoate?
The InChIKey is MTILQPVXYOHMLH-JTQLQIEISA-N. The full InChI is InChI=1S/C13H15Cl2NO3/c1-3-10(16-2)11(17)7-19-13(18)12-8(14)5-4-6-9(12)15/h4-6,10,16H,3,7H2,1-2H3/t10-/m0/s1.
What are the key properties of [(3S)-3-(methylamino)-2-oxopentyl] 2,6-dichlorobenzoate?
[(3S)-3-(methylamino)-2-oxopentyl] 2,6-dichlorobenzoate has a molecular weight of 304.17 g/mol, XLogP of 2.72, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-(methylamino)-2-oxopentyl] 2,6-dichlorobenzoate is sourced from PubChem (CID 59924094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).