[1-(benzylamino)-1-oxopropan-2-yl] 2-(4-nitrophenyl)sulfanylpropanoate

C19H20N2O5S — CID 55357258

IUPAC[1-(benzylamino)-1-oxopropan-2-yl] 2-(4-nitrophenyl)sulfanylpropanoate
SMILESCC(OC(=O)C(C)Sc1ccc([N+](=O)[O-])cc1)C(=O)NCc1ccccc1
InChIInChI=1S/C19H20N2O5S/c1-13(18(22)20-12-15-6-4-3-5-7-15)26-19(23)14(2)27-17-10-8-16(9-11-17)21(24)25/h3-11,13-14H,12H2,1-2H3,(H,20,22)
InChIKeyXMVDQVBWSDXCCF-UHFFFAOYSA-N
MW388.45 g/mol
LogP3.32
Rot. Bonds8

About [1-(benzylamino)-1-oxopropan-2-yl] 2-(4-nitrophenyl)sulfanylpropanoate

[1-(benzylamino)-1-oxopropan-2-yl] 2-(4-nitrophenyl)sulfanylpropanoate (PubChem CID 55357258) has the molecular formula C19H20N2O5S and a molecular weight of 388.45 g/mol. Its IUPAC name is [1-(benzylamino)-1-oxopropan-2-yl] 2-(4-nitrophenyl)sulfanylpropanoate.

Molecular Properties

Compound Name[1-(benzylamino)-1-oxopropan-2-yl] 2-(4-nitrophenyl)sulfanylpropanoate
PubChem CID55357258
Molecular FormulaC19H20N2O5S
Molecular Weight388.45 g/mol
Exact Mass388.11
IUPAC Name[1-(benzylamino)-1-oxopropan-2-yl] 2-(4-nitrophenyl)sulfanylpropanoate
SMILESCC(OC(=O)C(C)Sc1ccc([N+](=O)[O-])cc1)C(=O)NCc1ccccc1
InChIInChI=1S/C19H20N2O5S/c1-13(18(22)20-12-15-6-4-3-5-7-15)26-19(23)14(2)27-17-10-8-16(9-11-17)21(24)25/h3-11,13-14H,12H2,1-2H3,(H,20,22)
InChIKeyXMVDQVBWSDXCCF-UHFFFAOYSA-N
XLogP3.32
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.45
LogP ≤ 53.32
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

[2-(benzylcarbamoylamino)-2-oxoethyl] 2-(4-nitrophenyl)sulfanylpropanoate
CID 55357197
[(2R)-1-(benzylamino)-1-oxopropan-2-yl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 7852576
[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl] (2R)-2-(4-nitrophenyl)sulfanylpropanoate
CID 29328450
[(2R)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] (2S)-2-phenylsulfanylpropanoate
CID 8979838
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 2-chloro-5-nitrobenzoate
CID 7486608
N-[(3,5-difluorophenyl)methyl]-2-(4-nitrophenyl)sulfanylpropanamide
CID 46599950
[1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-phenylsulfanylpropanoate
CID 55422649
N-(2-acetamidoethyl)-2-(4-nitrophenyl)sulfanylpropanamide
CID 46653051
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate
CID 9454872
N-(furan-2-ylmethyl)-2-(4-nitrophenyl)sulfanylpropanamide
CID 42916165
(2S)-N-benzyl-2-(4-methoxyphenyl)sulfanylpropanamide
CID 8907417
2-hydroxy-N-[(4-nitrophenyl)methyl]-2-phenylacetamide
CID 110900157

Frequently Asked Questions

What is the IUPAC name of [1-(benzylamino)-1-oxopropan-2-yl] 2-(4-nitrophenyl)sulfanylpropanoate?
The IUPAC name of [1-(benzylamino)-1-oxopropan-2-yl] 2-(4-nitrophenyl)sulfanylpropanoate (CID 55357258) is [1-(benzylamino)-1-oxopropan-2-yl] 2-(4-nitrophenyl)sulfanylpropanoate.
What is the SMILES notation for [1-(benzylamino)-1-oxopropan-2-yl] 2-(4-nitrophenyl)sulfanylpropanoate?
The canonical SMILES for [1-(benzylamino)-1-oxopropan-2-yl] 2-(4-nitrophenyl)sulfanylpropanoate is CC(OC(=O)C(C)Sc1ccc([N+](=O)[O-])cc1)C(=O)NCc1ccccc1.
What is the InChIKey of [1-(benzylamino)-1-oxopropan-2-yl] 2-(4-nitrophenyl)sulfanylpropanoate?
The InChIKey is XMVDQVBWSDXCCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O5S/c1-13(18(22)20-12-15-6-4-3-5-7-15)26-19(23)14(2)27-17-10-8-16(9-11-17)21(24)25/h3-11,13-14H,12H2,1-2H3,(H,20,22).
What are the key properties of [1-(benzylamino)-1-oxopropan-2-yl] 2-(4-nitrophenyl)sulfanylpropanoate?
[1-(benzylamino)-1-oxopropan-2-yl] 2-(4-nitrophenyl)sulfanylpropanoate has a molecular weight of 388.45 g/mol, XLogP of 3.32, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(benzylamino)-1-oxopropan-2-yl] 2-(4-nitrophenyl)sulfanylpropanoate is sourced from PubChem (CID 55357258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).