[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 4-methoxy-3-nitrobenzoate

C18H18N2O6 — CID 7785850

IUPAC[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 4-methoxy-3-nitrobenzoate
SMILESCOc1ccc(C(=O)O[C@@H](C)C(=O)NCc2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H18N2O6/c1-12(17(21)19-11-13-6-4-3-5-7-13)26-18(22)14-8-9-16(25-2)15(10-14)20(23)24/h3-10,12H,11H2,1-2H3,(H,19,21)/t12-/m0/s1
InChIKeyTUUCWZWYGUHDTF-LBPRGKRZSA-N
MW358.35 g/mol
LogP2.47
Rot. Bonds7

About [(2S)-1-(benzylamino)-1-oxopropan-2-yl] 4-methoxy-3-nitrobenzoate

[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 4-methoxy-3-nitrobenzoate (PubChem CID 7785850) has the molecular formula C18H18N2O6 and a molecular weight of 358.35 g/mol. Its IUPAC name is [(2S)-1-(benzylamino)-1-oxopropan-2-yl] 4-methoxy-3-nitrobenzoate.

Molecular Properties

Compound Name[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 4-methoxy-3-nitrobenzoate
PubChem CID7785850
Molecular FormulaC18H18N2O6
Molecular Weight358.35 g/mol
Exact Mass358.12
IUPAC Name[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 4-methoxy-3-nitrobenzoate
SMILESCOc1ccc(C(=O)O[C@@H](C)C(=O)NCc2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H18N2O6/c1-12(17(21)19-11-13-6-4-3-5-7-13)26-18(22)14-8-9-16(25-2)15(10-14)20(23)24/h3-10,12H,11H2,1-2H3,(H,19,21)/t12-/m0/s1
InChIKeyTUUCWZWYGUHDTF-LBPRGKRZSA-N
XLogP2.47
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.35
LogP ≤ 52.47
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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Related Compounds

[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-methoxy-3-nitrobenzoate
CID 7381954
[(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 4-methoxy-3-nitrobenzoate
CID 7381956
[1-(benzylamino)-1-oxopropan-2-yl] 3-methoxy-4-phenylmethoxybenzoate
CID 42969297
[(2R)-1-(benzylamino)-1-oxopropan-2-yl] 3-nitro-4-piperidin-1-ylbenzoate
CID 7378871
[1-(benzylamino)-1-oxopropan-2-yl] 3-methoxy-4-(3-methylbutoxy)benzoate
CID 16501487
[1-oxo-1-(1-phenylbutylamino)propan-2-yl] 4-methoxy-3-nitrobenzoate
CID 55366676
[(2R)-1-(benzylamino)-1-oxopropan-2-yl] 4-ethoxy-5-methoxy-2-nitrobenzoate
CID 9124928
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 3,4,5-trimethoxybenzoate
CID 8013279
[(2R)-1-(benzylamino)-1-oxopropan-2-yl] 2-methyl-3-nitrobenzoate
CID 7382304
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 4-methoxybenzoate
CID 7506948
[1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 3-methoxy-4-phenylmethoxybenzoate
CID 55419475
[1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 4-amino-3-nitrobenzoate
CID 46620282

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(benzylamino)-1-oxopropan-2-yl] 4-methoxy-3-nitrobenzoate?
The IUPAC name of [(2S)-1-(benzylamino)-1-oxopropan-2-yl] 4-methoxy-3-nitrobenzoate (CID 7785850) is [(2S)-1-(benzylamino)-1-oxopropan-2-yl] 4-methoxy-3-nitrobenzoate.
What is the SMILES notation for [(2S)-1-(benzylamino)-1-oxopropan-2-yl] 4-methoxy-3-nitrobenzoate?
The canonical SMILES for [(2S)-1-(benzylamino)-1-oxopropan-2-yl] 4-methoxy-3-nitrobenzoate is COc1ccc(C(=O)O[C@@H](C)C(=O)NCc2ccccc2)cc1[N+](=O)[O-].
What is the InChIKey of [(2S)-1-(benzylamino)-1-oxopropan-2-yl] 4-methoxy-3-nitrobenzoate?
The InChIKey is TUUCWZWYGUHDTF-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H18N2O6/c1-12(17(21)19-11-13-6-4-3-5-7-13)26-18(22)14-8-9-16(25-2)15(10-14)20(23)24/h3-10,12H,11H2,1-2H3,(H,19,21)/t12-/m0/s1.
What are the key properties of [(2S)-1-(benzylamino)-1-oxopropan-2-yl] 4-methoxy-3-nitrobenzoate?
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 4-methoxy-3-nitrobenzoate has a molecular weight of 358.35 g/mol, XLogP of 2.47, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(benzylamino)-1-oxopropan-2-yl] 4-methoxy-3-nitrobenzoate is sourced from PubChem (CID 7785850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).