[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] (3S)-3-phenylbutanoate

C19H20N2O5 — CID 7266014

IUPAC[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] (3S)-3-phenylbutanoate
SMILESC[C@@H](OC(=O)C[C@H](C)c1ccccc1)C(=O)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C19H20N2O5/c1-13(15-8-4-3-5-9-15)12-18(22)26-14(2)19(23)20-16-10-6-7-11-17(16)21(24)25/h3-11,13-14H,12H2,1-2H3,(H,20,23)/t13-,14+/m0/s1
InChIKeyBDTYOASMRNOUBA-UONOGXRCSA-N
MW356.38 g/mol
LogP3.66
Rot. Bonds7

About [(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] (3S)-3-phenylbutanoate

[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] (3S)-3-phenylbutanoate (PubChem CID 7266014) has the molecular formula C19H20N2O5 and a molecular weight of 356.38 g/mol. Its IUPAC name is [(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] (3S)-3-phenylbutanoate.

Molecular Properties

Compound Name[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] (3S)-3-phenylbutanoate
PubChem CID7266014
Molecular FormulaC19H20N2O5
Molecular Weight356.38 g/mol
Exact Mass356.14
IUPAC Name[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] (3S)-3-phenylbutanoate
SMILESC[C@@H](OC(=O)C[C@H](C)c1ccccc1)C(=O)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C19H20N2O5/c1-13(15-8-4-3-5-9-15)12-18(22)26-14(2)19(23)20-16-10-6-7-11-17(16)21(24)25/h3-11,13-14H,12H2,1-2H3,(H,20,23)/t13-,14+/m0/s1
InChIKeyBDTYOASMRNOUBA-UONOGXRCSA-N
XLogP3.66
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(2-nitroanilino)-1-oxopropan-2-yl] (3R)-3-phenylbutanoate
CID 7266013
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] (3R)-3-phenylbutanoate
CID 7266015
[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] (2R)-2-hydroxy-2-phenylacetate
CID 7821803
[2-(2-nitroanilino)-2-oxoethyl] (3R)-3-phenylbutanoate
CID 7228228
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 3-phenylsulfanylpropanoate
CID 7843622
[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] (3R)-3-phenylbutanoate
CID 7265743
[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] (3S)-3-phenylbutanoate
CID 7265744
[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] (3S)-3-phenylbutanoate
CID 7265946
[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] (2S,3R)-3-methyl-2-phenylpentanoate
CID 7772836
[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 3-(4-methylphenoxy)propanoate
CID 7840639
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-(2-ethoxyphenoxy)acetate
CID 7844573
[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-(1,3-dioxoisoindol-2-yl)acetate
CID 7951303

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] (3S)-3-phenylbutanoate?
The IUPAC name of [(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] (3S)-3-phenylbutanoate (CID 7266014) is [(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] (3S)-3-phenylbutanoate.
What is the SMILES notation for [(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] (3S)-3-phenylbutanoate?
The canonical SMILES for [(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] (3S)-3-phenylbutanoate is C[C@@H](OC(=O)C[C@H](C)c1ccccc1)C(=O)Nc1ccccc1[N+](=O)[O-].
What is the InChIKey of [(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] (3S)-3-phenylbutanoate?
The InChIKey is BDTYOASMRNOUBA-UONOGXRCSA-N. The full InChI is InChI=1S/C19H20N2O5/c1-13(15-8-4-3-5-9-15)12-18(22)26-14(2)19(23)20-16-10-6-7-11-17(16)21(24)25/h3-11,13-14H,12H2,1-2H3,(H,20,23)/t13-,14+/m0/s1.
What are the key properties of [(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] (3S)-3-phenylbutanoate?
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] (3S)-3-phenylbutanoate has a molecular weight of 356.38 g/mol, XLogP of 3.66, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] (3S)-3-phenylbutanoate is sourced from PubChem (CID 7266014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).