methyl 2-[(4-methylsulfanyl-3-nitrobenzoyl)amino]-3-phenylpropanoate

C18H18N2O5S — CID 4808824

IUPACmethyl 2-[(4-methylsulfanyl-3-nitrobenzoyl)amino]-3-phenylpropanoate
SMILESCOC(=O)C(Cc1ccccc1)NC(=O)c1ccc(SC)c([N+](=O)[O-])c1
InChIInChI=1S/C18H18N2O5S/c1-25-18(22)14(10-12-6-4-3-5-7-12)19-17(21)13-8-9-16(26-2)15(11-13)20(23)24/h3-9,11,14H,10H2,1-2H3,(H,19,21)
InChIKeyYURRKKRTELQXPB-UHFFFAOYSA-N
MW374.42 g/mol
LogP2.83
Rot. Bonds7

About methyl 2-[(4-methylsulfanyl-3-nitrobenzoyl)amino]-3-phenylpropanoate

methyl 2-[(4-methylsulfanyl-3-nitrobenzoyl)amino]-3-phenylpropanoate (PubChem CID 4808824) has the molecular formula C18H18N2O5S and a molecular weight of 374.42 g/mol. Its IUPAC name is methyl 2-[(4-methylsulfanyl-3-nitrobenzoyl)amino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl 2-[(4-methylsulfanyl-3-nitrobenzoyl)amino]-3-phenylpropanoate
PubChem CID4808824
Molecular FormulaC18H18N2O5S
Molecular Weight374.42 g/mol
Exact Mass374.09
IUPAC Namemethyl 2-[(4-methylsulfanyl-3-nitrobenzoyl)amino]-3-phenylpropanoate
SMILESCOC(=O)C(Cc1ccccc1)NC(=O)c1ccc(SC)c([N+](=O)[O-])c1
InChIInChI=1S/C18H18N2O5S/c1-25-18(22)14(10-12-6-4-3-5-7-12)19-17(21)13-8-9-16(26-2)15(11-13)20(23)24/h3-9,11,14H,10H2,1-2H3,(H,19,21)
InChIKeyYURRKKRTELQXPB-UHFFFAOYSA-N
XLogP2.83
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.42
LogP ≤ 52.83
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

methyl (2S)-2-[(3,4-difluorobenzoyl)amino]-3-phenylpropanoate
CID 38031742
methyl 2-[(4-fluorobenzoyl)amino]-3-phenylpropanoate
CID 531401
N-[(2S)-1-methoxypropan-2-yl]-4-methylsulfanyl-3-nitrobenzamide
CID 41377475
[2-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl] 4-methyl-3-nitrobenzoate
CID 9339946
methyl (2S)-2-[(3,4-dimethoxybenzoyl)amino]-3-phenylpropanoate
CID 10360063
methyl 2-[(3-fluorobenzoyl)amino]-3-phenylpropanoate
CID 531470
methyl 2-hydroxy-3-[(4-methylsulfanyl-3-nitrobenzoyl)amino]propanoate
CID 103957999
methyl 4-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)carbamoyl]benzoate
CID 17178335
methyl (2S)-2-[[(2E)-2-(2-nitrophenyl)sulfanyliminoacetyl]amino]-3-phenylpropanoate
CID 177420920
N-butan-2-yl-4-methylsulfanyl-3-nitrobenzamide
CID 4807871
methyl 2-[[2-[2-(2-nitrophenyl)acetyl]oxyacetyl]amino]-3-phenylpropanoate
CID 46829155
4-methoxy-3-nitro-N-(1-phenylpropan-2-yl)benzamide
CID 2908679

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-methylsulfanyl-3-nitrobenzoyl)amino]-3-phenylpropanoate?
The IUPAC name of methyl 2-[(4-methylsulfanyl-3-nitrobenzoyl)amino]-3-phenylpropanoate (CID 4808824) is methyl 2-[(4-methylsulfanyl-3-nitrobenzoyl)amino]-3-phenylpropanoate.
What is the SMILES notation for methyl 2-[(4-methylsulfanyl-3-nitrobenzoyl)amino]-3-phenylpropanoate?
The canonical SMILES for methyl 2-[(4-methylsulfanyl-3-nitrobenzoyl)amino]-3-phenylpropanoate is COC(=O)C(Cc1ccccc1)NC(=O)c1ccc(SC)c([N+](=O)[O-])c1.
What is the InChIKey of methyl 2-[(4-methylsulfanyl-3-nitrobenzoyl)amino]-3-phenylpropanoate?
The InChIKey is YURRKKRTELQXPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O5S/c1-25-18(22)14(10-12-6-4-3-5-7-12)19-17(21)13-8-9-16(26-2)15(11-13)20(23)24/h3-9,11,14H,10H2,1-2H3,(H,19,21).
What are the key properties of methyl 2-[(4-methylsulfanyl-3-nitrobenzoyl)amino]-3-phenylpropanoate?
methyl 2-[(4-methylsulfanyl-3-nitrobenzoyl)amino]-3-phenylpropanoate has a molecular weight of 374.42 g/mol, XLogP of 2.83, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-methylsulfanyl-3-nitrobenzoyl)amino]-3-phenylpropanoate is sourced from PubChem (CID 4808824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).