[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2,6-dichlorobenzoate

C14H17Cl2NO3 — CID 2645609

IUPAC[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2,6-dichlorobenzoate
SMILESCC(C)[C@H](C)NC(=O)COC(=O)c1c(Cl)cccc1Cl
InChIInChI=1S/C14H17Cl2NO3/c1-8(2)9(3)17-12(18)7-20-14(19)13-10(15)5-4-6-11(13)16/h4-6,8-9H,7H2,1-3H3,(H,17,18)/t9-/m0/s1
InChIKeyDZZWSMHDZWMZJH-VIFPVBQESA-N
MW318.20 g/mol
LogP3.31
Rot. Bonds5

About [2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2,6-dichlorobenzoate

[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2,6-dichlorobenzoate (PubChem CID 2645609) has the molecular formula C14H17Cl2NO3 and a molecular weight of 318.20 g/mol. Its IUPAC name is [2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2,6-dichlorobenzoate.

Molecular Properties

Compound Name[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2,6-dichlorobenzoate
PubChem CID2645609
Molecular FormulaC14H17Cl2NO3
Molecular Weight318.20 g/mol
Exact Mass317.06
IUPAC Name[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2,6-dichlorobenzoate
SMILESCC(C)[C@H](C)NC(=O)COC(=O)c1c(Cl)cccc1Cl
InChIInChI=1S/C14H17Cl2NO3/c1-8(2)9(3)17-12(18)7-20-14(19)13-10(15)5-4-6-11(13)16/h4-6,8-9H,7H2,1-3H3,(H,17,18)/t9-/m0/s1
InChIKeyDZZWSMHDZWMZJH-VIFPVBQESA-N
XLogP3.31
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.20
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2,6-dichlorobenzoate with MolForge

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Related Compounds

[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2,3-dichlorobenzoate
CID 2645595
2-O-[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 6-O-[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] pyridine-2,6-dicarboxylate
CID 7473115
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate
CID 2665914
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(2-chlorophenoxy)acetate
CID 7847240
[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-chloro-6-fluorobenzoate
CID 7820806
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-hydroxy-3-methylbenzoate
CID 2652348
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 5-chloro-2-fluorobenzoate
CID 8620443
[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl] 2,6-dichlorobenzoate
CID 4199382
[2-(4-methylanilino)-2-oxoethyl] 2,6-dichlorobenzoate
CID 2489040
[2-(3-methylbutan-2-ylamino)-2-oxoethyl] 4-benzoylbenzoate
CID 42976669
2-[2-chloro-6-(hydroxymethyl)phenoxy]-N-(3-methylbutan-2-yl)acetamide
CID 112612569
2-[2-(2-aminopropyl)-6-chlorophenoxy]-N-(3-methylbutan-2-yl)acetamide
CID 115958397

Frequently Asked Questions

What is the IUPAC name of [2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2,6-dichlorobenzoate?
The IUPAC name of [2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2,6-dichlorobenzoate (CID 2645609) is [2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2,6-dichlorobenzoate.
What is the SMILES notation for [2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2,6-dichlorobenzoate?
The canonical SMILES for [2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2,6-dichlorobenzoate is CC(C)[C@H](C)NC(=O)COC(=O)c1c(Cl)cccc1Cl.
What is the InChIKey of [2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2,6-dichlorobenzoate?
The InChIKey is DZZWSMHDZWMZJH-VIFPVBQESA-N. The full InChI is InChI=1S/C14H17Cl2NO3/c1-8(2)9(3)17-12(18)7-20-14(19)13-10(15)5-4-6-11(13)16/h4-6,8-9H,7H2,1-3H3,(H,17,18)/t9-/m0/s1.
What are the key properties of [2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2,6-dichlorobenzoate?
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2,6-dichlorobenzoate has a molecular weight of 318.20 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2,6-dichlorobenzoate is sourced from PubChem (CID 2645609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).