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

C14H17Cl2NO3 — CID 2645595

IUPAC[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2,3-dichlorobenzoate
SMILESCC(C)[C@@H](C)NC(=O)COC(=O)c1cccc(Cl)c1Cl
InChIInChI=1S/C14H17Cl2NO3/c1-8(2)9(3)17-12(18)7-20-14(19)10-5-4-6-11(15)13(10)16/h4-6,8-9H,7H2,1-3H3,(H,17,18)/t9-/m1/s1
InChIKeyPKUYBTQNYHGERJ-SECBINFHSA-N
MW318.20 g/mol
LogP3.31
Rot. Bonds5

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

[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2,3-dichlorobenzoate (PubChem CID 2645595) has the molecular formula C14H17Cl2NO3 and a molecular weight of 318.20 g/mol. Its IUPAC name is [2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2,3-dichlorobenzoate.

Molecular Properties

Compound Name[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2,3-dichlorobenzoate
PubChem CID2645595
Molecular FormulaC14H17Cl2NO3
Molecular Weight318.20 g/mol
Exact Mass317.06
IUPAC Name[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2,3-dichlorobenzoate
SMILESCC(C)[C@@H](C)NC(=O)COC(=O)c1cccc(Cl)c1Cl
InChIInChI=1S/C14H17Cl2NO3/c1-8(2)9(3)17-12(18)7-20-14(19)10-5-4-6-11(15)13(10)16/h4-6,8-9H,7H2,1-3H3,(H,17,18)/t9-/m1/s1
InChIKeyPKUYBTQNYHGERJ-SECBINFHSA-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-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2,3-dichlorobenzoate with MolForge

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Related Compounds

[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2,6-dichlorobenzoate
CID 2645609
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-hydroxy-3-methylbenzoate
CID 2652348
[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 2,3-dichlorobenzoate
CID 2487334
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 5-chloro-2-fluorobenzoate
CID 8620443
[2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] 2,3-dichlorobenzoate
CID 9202999
[2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 2,3-dichlorobenzoate
CID 2487293
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-[(3-methyl-1,2-oxazol-5-yl)amino]-2-oxoethyl] 2,3-dichlorobenzoate
CID 18128883
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-anilinobenzoate
CID 7857667
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-nitrobenzoate
CID 2640236
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2,3-dichlorobenzoate
CID 2446620
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(4-methylbenzoyl)benzoate
CID 2645554

Frequently Asked Questions

What is the IUPAC name of [2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2,3-dichlorobenzoate?
The IUPAC name of [2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2,3-dichlorobenzoate (CID 2645595) is [2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2,3-dichlorobenzoate.
What is the SMILES notation for [2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2,3-dichlorobenzoate?
The canonical SMILES for [2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2,3-dichlorobenzoate is CC(C)[C@@H](C)NC(=O)COC(=O)c1cccc(Cl)c1Cl.
What is the InChIKey of [2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2,3-dichlorobenzoate?
The InChIKey is PKUYBTQNYHGERJ-SECBINFHSA-N. The full InChI is InChI=1S/C14H17Cl2NO3/c1-8(2)9(3)17-12(18)7-20-14(19)10-5-4-6-11(15)13(10)16/h4-6,8-9H,7H2,1-3H3,(H,17,18)/t9-/m1/s1.
What are the key properties of [2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2,3-dichlorobenzoate?
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2,3-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-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2,3-dichlorobenzoate is sourced from PubChem (CID 2645595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).