[(2R)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 4-methylsulfanyl-3-nitrobenzoate

C21H24N2O5S — CID 7678399

IUPAC[(2R)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 4-methylsulfanyl-3-nitrobenzoate
SMILESCSc1ccc(C(=O)O[C@H](C)C(=O)Nc2c(C)cccc2C(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C21H24N2O5S/c1-12(2)16-8-6-7-13(3)19(16)22-20(24)14(4)28-21(25)15-9-10-18(29-5)17(11-15)23(26)27/h6-12,14H,1-5H3,(H,22,24)/t14-/m1/s1
InChIKeyNKLKHPWVZDIVFN-CQSZACIVSA-N
MW416.50 g/mol
LogP4.93
Rot. Bonds7

About [(2R)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 4-methylsulfanyl-3-nitrobenzoate

[(2R)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 4-methylsulfanyl-3-nitrobenzoate (PubChem CID 7678399) has the molecular formula C21H24N2O5S and a molecular weight of 416.50 g/mol. Its IUPAC name is [(2R)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 4-methylsulfanyl-3-nitrobenzoate.

Molecular Properties

Compound Name[(2R)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 4-methylsulfanyl-3-nitrobenzoate
PubChem CID7678399
Molecular FormulaC21H24N2O5S
Molecular Weight416.50 g/mol
Exact Mass416.14
IUPAC Name[(2R)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 4-methylsulfanyl-3-nitrobenzoate
SMILESCSc1ccc(C(=O)O[C@H](C)C(=O)Nc2c(C)cccc2C(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C21H24N2O5S/c1-12(2)16-8-6-7-13(3)19(16)22-20(24)14(4)28-21(25)15-9-10-18(29-5)17(11-15)23(26)27/h6-12,14H,1-5H3,(H,22,24)/t14-/m1/s1
InChIKeyNKLKHPWVZDIVFN-CQSZACIVSA-N
XLogP4.93
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

[(2R)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 4-methylsulfanylbenzoate
CID 8507760
[(2R)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl] 4-methylsulfanyl-3-nitrobenzoate
CID 8972547
[(2S)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 4-methylsulfanyl-3-nitrobenzoate
CID 7678485
[(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 4-methylsulfanyl-3-nitrobenzoate
CID 7678417
[(2S)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 4-methyl-3-nitrobenzoate
CID 8887168
[1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate
CID 46629569
[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 4-methylsulfanyl-3-nitrobenzoate
CID 7361859
[(2S)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 4-hydroxybenzoate
CID 7777184
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-methylsulfanyl-3-nitrobenzoate
CID 7361792
[1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl] 3-methyl-4-nitrobenzoate
CID 5078515
[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] 4-methylsulfanyl-3-nitrobenzoate
CID 7654979
[(2R)-1-amino-1-oxopropan-2-yl] 4-methylsulfanyl-3-nitrobenzoate
CID 7678346

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 4-methylsulfanyl-3-nitrobenzoate?
The IUPAC name of [(2R)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 4-methylsulfanyl-3-nitrobenzoate (CID 7678399) is [(2R)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 4-methylsulfanyl-3-nitrobenzoate.
What is the SMILES notation for [(2R)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 4-methylsulfanyl-3-nitrobenzoate?
The canonical SMILES for [(2R)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 4-methylsulfanyl-3-nitrobenzoate is CSc1ccc(C(=O)O[C@H](C)C(=O)Nc2c(C)cccc2C(C)C)cc1[N+](=O)[O-].
What is the InChIKey of [(2R)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 4-methylsulfanyl-3-nitrobenzoate?
The InChIKey is NKLKHPWVZDIVFN-CQSZACIVSA-N. The full InChI is InChI=1S/C21H24N2O5S/c1-12(2)16-8-6-7-13(3)19(16)22-20(24)14(4)28-21(25)15-9-10-18(29-5)17(11-15)23(26)27/h6-12,14H,1-5H3,(H,22,24)/t14-/m1/s1.
What are the key properties of [(2R)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 4-methylsulfanyl-3-nitrobenzoate?
[(2R)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 4-methylsulfanyl-3-nitrobenzoate has a molecular weight of 416.50 g/mol, XLogP of 4.93, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 4-methylsulfanyl-3-nitrobenzoate is sourced from PubChem (CID 7678399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).