[(2S)-1-amino-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate

C11H12N2O7S — CID 2620370

IUPAC[(2S)-1-amino-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate
SMILESC[C@H](OC(=O)c1ccc(S(C)(=O)=O)c([N+](=O)[O-])c1)C(N)=O
InChIInChI=1S/C11H12N2O7S/c1-6(10(12)14)20-11(15)7-3-4-9(21(2,18)19)8(5-7)13(16)17/h3-6H,1-2H3,(H2,12,14)/t6-/m0/s1
InChIKeyOPMJJFVZJBGQQT-LURJTMIESA-N
MW316.29 g/mol
LogP0.03
Rot. Bonds5

About [(2S)-1-amino-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate

[(2S)-1-amino-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate (PubChem CID 2620370) has the molecular formula C11H12N2O7S and a molecular weight of 316.29 g/mol. Its IUPAC name is [(2S)-1-amino-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate.

Molecular Properties

Compound Name[(2S)-1-amino-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate
PubChem CID2620370
Molecular FormulaC11H12N2O7S
Molecular Weight316.29 g/mol
Exact Mass316.04
IUPAC Name[(2S)-1-amino-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate
SMILESC[C@H](OC(=O)c1ccc(S(C)(=O)=O)c([N+](=O)[O-])c1)C(N)=O
InChIInChI=1S/C11H12N2O7S/c1-6(10(12)14)20-11(15)7-3-4-9(21(2,18)19)8(5-7)13(16)17/h3-6H,1-2H3,(H2,12,14)/t6-/m0/s1
InChIKeyOPMJJFVZJBGQQT-LURJTMIESA-N
XLogP0.03
TPSA146.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.29
LogP ≤ 50.03
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'}

Analyze [(2S)-1-amino-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[1-(dimethylamino)-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate
CID 43031763
[(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
[(2S)-1-amino-1-oxopropan-2-yl] 4-methyl-3-nitrobenzoate
CID 2628577
(2-oxo-2-propan-2-yloxyethyl) 4-methylsulfonyl-3-nitrobenzoate
CID 27026883
[(2R)-1-amino-1-oxopropan-2-yl] 4-methylsulfanyl-3-nitrobenzoate
CID 7678346
[1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate
CID 46629569
[(2S)-1-amino-1-oxopropan-2-yl] 4-(methylamino)-3-nitrobenzoate
CID 7262326
[(2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate
CID 7273553
[(2S)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate
CID 42103275
ethyl 2,4-dimethyl-5-[(2R)-2-(4-methylsulfonyl-3-nitrobenzoyl)oxypropanoyl]-1H-pyrrole-3-carboxylate
CID 2475964
ethyl 2,4-dimethyl-5-[(2S)-2-(4-methylsulfonyl-3-nitrobenzoyl)oxypropanoyl]-1H-pyrrole-3-carboxylate
CID 2475962

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-amino-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate?
The IUPAC name of [(2S)-1-amino-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate (CID 2620370) is [(2S)-1-amino-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate.
What is the SMILES notation for [(2S)-1-amino-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate?
The canonical SMILES for [(2S)-1-amino-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate is C[C@H](OC(=O)c1ccc(S(C)(=O)=O)c([N+](=O)[O-])c1)C(N)=O.
What is the InChIKey of [(2S)-1-amino-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate?
The InChIKey is OPMJJFVZJBGQQT-LURJTMIESA-N. The full InChI is InChI=1S/C11H12N2O7S/c1-6(10(12)14)20-11(15)7-3-4-9(21(2,18)19)8(5-7)13(16)17/h3-6H,1-2H3,(H2,12,14)/t6-/m0/s1.
What are the key properties of [(2S)-1-amino-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate?
[(2S)-1-amino-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate has a molecular weight of 316.29 g/mol, XLogP of 0.03, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-amino-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate is sourced from PubChem (CID 2620370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).