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

C11H13N3O5 — CID 7262326

IUPAC[(2S)-1-amino-1-oxopropan-2-yl] 4-(methylamino)-3-nitrobenzoate
SMILESCNc1ccc(C(=O)O[C@@H](C)C(N)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C11H13N3O5/c1-6(10(12)15)19-11(16)7-3-4-8(13-2)9(5-7)14(17)18/h3-6,13H,1-2H3,(H2,12,15)/t6-/m0/s1
InChIKeyCMSRCBCZSJNNJH-LURJTMIESA-N
MW267.24 g/mol
LogP0.67
Rot. Bonds5

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

[(2S)-1-amino-1-oxopropan-2-yl] 4-(methylamino)-3-nitrobenzoate (PubChem CID 7262326) has the molecular formula C11H13N3O5 and a molecular weight of 267.24 g/mol. Its IUPAC name is [(2S)-1-amino-1-oxopropan-2-yl] 4-(methylamino)-3-nitrobenzoate.

Molecular Properties

Compound Name[(2S)-1-amino-1-oxopropan-2-yl] 4-(methylamino)-3-nitrobenzoate
PubChem CID7262326
Molecular FormulaC11H13N3O5
Molecular Weight267.24 g/mol
Exact Mass267.09
IUPAC Name[(2S)-1-amino-1-oxopropan-2-yl] 4-(methylamino)-3-nitrobenzoate
SMILESCNc1ccc(C(=O)O[C@@H](C)C(N)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C11H13N3O5/c1-6(10(12)15)19-11(16)7-3-4-8(13-2)9(5-7)14(17)18/h3-6,13H,1-2H3,(H2,12,15)/t6-/m0/s1
InChIKeyCMSRCBCZSJNNJH-LURJTMIESA-N
XLogP0.67
TPSA124.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.24
LogP ≤ 50.67
H-Bond Donors ≤ 52
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

[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 4-(methylamino)-3-nitrobenzoate
CID 7262253
[(2R)-1-(4-bromophenyl)-1-oxopropan-2-yl] 4-(methylamino)-3-nitrobenzoate
CID 7650754
[(2S)-1-amino-1-oxopropan-2-yl] 4-methyl-3-nitrobenzoate
CID 2628577
[(2S)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 4-(methylamino)-3-nitrobenzoate
CID 7650745
[(2S)-1-anilino-1-oxopropan-2-yl] 4-(methylamino)-3-nitrobenzoate
CID 7257374
[(2R)-1-amino-1-oxopropan-2-yl] 4-methylsulfanyl-3-nitrobenzoate
CID 7678346
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-(methylamino)-3-nitrobenzoate
CID 7650639
[(2R)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] 4-(methylamino)-3-nitrobenzoate
CID 7650727
[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 4-(methylamino)-3-nitrobenzoate
CID 7257368
[(2S)-1-amino-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate
CID 2620370
[1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 4-(methylamino)-3-nitrobenzoate
CID 46623863
[2-[di(propan-2-yl)amino]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate
CID 7257365

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-amino-1-oxopropan-2-yl] 4-(methylamino)-3-nitrobenzoate?
The IUPAC name of [(2S)-1-amino-1-oxopropan-2-yl] 4-(methylamino)-3-nitrobenzoate (CID 7262326) is [(2S)-1-amino-1-oxopropan-2-yl] 4-(methylamino)-3-nitrobenzoate.
What is the SMILES notation for [(2S)-1-amino-1-oxopropan-2-yl] 4-(methylamino)-3-nitrobenzoate?
The canonical SMILES for [(2S)-1-amino-1-oxopropan-2-yl] 4-(methylamino)-3-nitrobenzoate is CNc1ccc(C(=O)O[C@@H](C)C(N)=O)cc1[N+](=O)[O-].
What is the InChIKey of [(2S)-1-amino-1-oxopropan-2-yl] 4-(methylamino)-3-nitrobenzoate?
The InChIKey is CMSRCBCZSJNNJH-LURJTMIESA-N. The full InChI is InChI=1S/C11H13N3O5/c1-6(10(12)15)19-11(16)7-3-4-8(13-2)9(5-7)14(17)18/h3-6,13H,1-2H3,(H2,12,15)/t6-/m0/s1.
What are the key properties of [(2S)-1-amino-1-oxopropan-2-yl] 4-(methylamino)-3-nitrobenzoate?
[(2S)-1-amino-1-oxopropan-2-yl] 4-(methylamino)-3-nitrobenzoate has a molecular weight of 267.24 g/mol, XLogP of 0.67, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-amino-1-oxopropan-2-yl] 4-(methylamino)-3-nitrobenzoate is sourced from PubChem (CID 7262326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).