[(2R)-1-[4-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate

C21H24N2O7S — CID 2651964

IUPAC[(2R)-1-[4-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate
SMILESCC[C@H](C)c1ccc(NC(=O)[C@@H](C)OC(=O)c2ccc(S(C)(=O)=O)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C21H24N2O7S/c1-5-13(2)15-6-9-17(10-7-15)22-20(24)14(3)30-21(25)16-8-11-19(31(4,28)29)18(12-16)23(26)27/h6-14H,5H2,1-4H3,(H,22,24)/t13-,14+/m0/s1
InChIKeyIZHJKUKLRKRWSX-UONOGXRCSA-N
MW448.50 g/mol
LogP3.70
Rot. Bonds8

About [(2R)-1-[4-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate

[(2R)-1-[4-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate (PubChem CID 2651964) has the molecular formula C21H24N2O7S and a molecular weight of 448.50 g/mol. Its IUPAC name is [(2R)-1-[4-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate.

Molecular Properties

Compound Name[(2R)-1-[4-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate
PubChem CID2651964
Molecular FormulaC21H24N2O7S
Molecular Weight448.50 g/mol
Exact Mass448.13
IUPAC Name[(2R)-1-[4-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate
SMILESCC[C@H](C)c1ccc(NC(=O)[C@@H](C)OC(=O)c2ccc(S(C)(=O)=O)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C21H24N2O7S/c1-5-13(2)15-6-9-17(10-7-15)22-20(24)14(3)30-21(25)16-8-11-19(31(4,28)29)18(12-16)23(26)27/h6-14H,5H2,1-4H3,(H,22,24)/t13-,14+/m0/s1
InChIKeyIZHJKUKLRKRWSX-UONOGXRCSA-N
XLogP3.70
TPSA132.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.50
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Related Compounds

[(2R)-1-[4-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate
CID 2651963
[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate
CID 2620157
[1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate
CID 46629569
[(2S)-1-amino-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate
CID 2620370
[(2R)-1-[4-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 4-(difluoromethylsulfonyl)benzoate
CID 2669904
[1-(dimethylamino)-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate
CID 43031763
[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] 4-methylsulfanyl-3-nitrobenzoate
CID 7654979
[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate
CID 2620337
[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate
CID 7638365
[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxobutan-2-yl] 4-methylsulfonyl-3-nitrobenzoate
CID 24526449
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-bromo-3-nitrobenzoate
CID 7725908
[(2S)-1-(4-bromoanilino)-1-oxopropan-2-yl] 4-methyl-3-nitrobenzoate
CID 7473840

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[4-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate?
The IUPAC name of [(2R)-1-[4-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate (CID 2651964) is [(2R)-1-[4-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate.
What is the SMILES notation for [(2R)-1-[4-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate?
The canonical SMILES for [(2R)-1-[4-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate is CC[C@H](C)c1ccc(NC(=O)[C@@H](C)OC(=O)c2ccc(S(C)(=O)=O)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of [(2R)-1-[4-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate?
The InChIKey is IZHJKUKLRKRWSX-UONOGXRCSA-N. The full InChI is InChI=1S/C21H24N2O7S/c1-5-13(2)15-6-9-17(10-7-15)22-20(24)14(3)30-21(25)16-8-11-19(31(4,28)29)18(12-16)23(26)27/h6-14H,5H2,1-4H3,(H,22,24)/t13-,14+/m0/s1.
What are the key properties of [(2R)-1-[4-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate?
[(2R)-1-[4-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate has a molecular weight of 448.50 g/mol, XLogP of 3.70, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[4-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate is sourced from PubChem (CID 2651964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).