[2-[methyl-[(1S)-1-phenylethyl]amino]-2-oxoethyl] 4-methylsulfanyl-3-nitrobenzoate

C19H20N2O5S — CID 9459149

IUPAC[2-[methyl-[(1S)-1-phenylethyl]amino]-2-oxoethyl] 4-methylsulfanyl-3-nitrobenzoate
SMILESCSc1ccc(C(=O)OCC(=O)N(C)[C@@H](C)c2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H20N2O5S/c1-13(14-7-5-4-6-8-14)20(2)18(22)12-26-19(23)15-9-10-17(27-3)16(11-15)21(24)25/h4-11,13H,12H2,1-3H3/t13-/m0/s1
InChIKeyTWDYAXBRPOWFQE-ZDUSSCGKSA-N
MW388.45 g/mol
LogP3.69
Rot. Bonds7

About [2-[methyl-[(1S)-1-phenylethyl]amino]-2-oxoethyl] 4-methylsulfanyl-3-nitrobenzoate

[2-[methyl-[(1S)-1-phenylethyl]amino]-2-oxoethyl] 4-methylsulfanyl-3-nitrobenzoate (PubChem CID 9459149) has the molecular formula C19H20N2O5S and a molecular weight of 388.45 g/mol. Its IUPAC name is [2-[methyl-[(1S)-1-phenylethyl]amino]-2-oxoethyl] 4-methylsulfanyl-3-nitrobenzoate.

Molecular Properties

Compound Name[2-[methyl-[(1S)-1-phenylethyl]amino]-2-oxoethyl] 4-methylsulfanyl-3-nitrobenzoate
PubChem CID9459149
Molecular FormulaC19H20N2O5S
Molecular Weight388.45 g/mol
Exact Mass388.11
IUPAC Name[2-[methyl-[(1S)-1-phenylethyl]amino]-2-oxoethyl] 4-methylsulfanyl-3-nitrobenzoate
SMILESCSc1ccc(C(=O)OCC(=O)N(C)[C@@H](C)c2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H20N2O5S/c1-13(14-7-5-4-6-8-14)20(2)18(22)12-26-19(23)15-9-10-17(27-3)16(11-15)21(24)25/h4-11,13H,12H2,1-3H3/t13-/m0/s1
InChIKeyTWDYAXBRPOWFQE-ZDUSSCGKSA-N
XLogP3.69
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.45
LogP ≤ 53.69
H-Bond Donors ≤ 50
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-[furan-2-ylmethyl(methyl)amino]-2-oxoethyl] 4-methylsulfanyl-3-nitrobenzoate
CID 7678728
[2-[methyl(1-phenylethyl)amino]-2-oxoethyl] 3-hydroxy-4-methylbenzoate
CID 43051091
[2-[methyl(1-phenylethyl)amino]-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 46810880
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 4-methylsulfanyl-3-nitrobenzoate
CID 7678176
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 4-methylsulfanyl-3-nitrobenzoate
CID 7654989
propan-2-yl 4-methylsulfanyl-3-nitrobenzoate
CID 78907956
[2-[methyl(1-phenylethyl)amino]-2-oxoethyl] 3-cyanobenzoate
CID 18192150
[2-[methyl-[(1S)-1-phenylethyl]amino]-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate
CID 9457782
[2-[methyl(1-phenylethyl)amino]-2-oxoethyl] 3-(difluoromethoxy)benzoate
CID 55365016
[2-oxo-2-(pentan-3-ylamino)ethyl] 4-methylsulfanyl-3-nitrobenzoate
CID 7678216
[2-(2,4-dimethylphenyl)-2-oxoethyl] 4-methylsulfanyl-3-nitrobenzoate
CID 7361825
[2-(4-acetylpiperazin-1-yl)-2-oxoethyl] 4-methylsulfanyl-3-nitrobenzoate
CID 7678184

Frequently Asked Questions

What is the IUPAC name of [2-[methyl-[(1S)-1-phenylethyl]amino]-2-oxoethyl] 4-methylsulfanyl-3-nitrobenzoate?
The IUPAC name of [2-[methyl-[(1S)-1-phenylethyl]amino]-2-oxoethyl] 4-methylsulfanyl-3-nitrobenzoate (CID 9459149) is [2-[methyl-[(1S)-1-phenylethyl]amino]-2-oxoethyl] 4-methylsulfanyl-3-nitrobenzoate.
What is the SMILES notation for [2-[methyl-[(1S)-1-phenylethyl]amino]-2-oxoethyl] 4-methylsulfanyl-3-nitrobenzoate?
The canonical SMILES for [2-[methyl-[(1S)-1-phenylethyl]amino]-2-oxoethyl] 4-methylsulfanyl-3-nitrobenzoate is CSc1ccc(C(=O)OCC(=O)N(C)[C@@H](C)c2ccccc2)cc1[N+](=O)[O-].
What is the InChIKey of [2-[methyl-[(1S)-1-phenylethyl]amino]-2-oxoethyl] 4-methylsulfanyl-3-nitrobenzoate?
The InChIKey is TWDYAXBRPOWFQE-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H20N2O5S/c1-13(14-7-5-4-6-8-14)20(2)18(22)12-26-19(23)15-9-10-17(27-3)16(11-15)21(24)25/h4-11,13H,12H2,1-3H3/t13-/m0/s1.
What are the key properties of [2-[methyl-[(1S)-1-phenylethyl]amino]-2-oxoethyl] 4-methylsulfanyl-3-nitrobenzoate?
[2-[methyl-[(1S)-1-phenylethyl]amino]-2-oxoethyl] 4-methylsulfanyl-3-nitrobenzoate has a molecular weight of 388.45 g/mol, XLogP of 3.69, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[methyl-[(1S)-1-phenylethyl]amino]-2-oxoethyl] 4-methylsulfanyl-3-nitrobenzoate is sourced from PubChem (CID 9459149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).