methyl 2-[(4-methylbenzoyl)amino]-3-(4-nitrophenyl)propanoate

C18H18N2O5 — CID 6737351

IUPACmethyl 2-[(4-methylbenzoyl)amino]-3-(4-nitrophenyl)propanoate
SMILESCOC(=O)C(Cc1ccc([N+](=O)[O-])cc1)NC(=O)c1ccc(C)cc1
InChIInChI=1S/C18H18N2O5/c1-12-3-7-14(8-4-12)17(21)19-16(18(22)25-2)11-13-5-9-15(10-6-13)20(23)24/h3-10,16H,11H2,1-2H3,(H,19,21)
InChIKeyHPLMCKDJWDJROC-UHFFFAOYSA-N
MW342.35 g/mol
LogP2.42
Rot. Bonds6

About methyl 2-[(4-methylbenzoyl)amino]-3-(4-nitrophenyl)propanoate

methyl 2-[(4-methylbenzoyl)amino]-3-(4-nitrophenyl)propanoate (PubChem CID 6737351) has the molecular formula C18H18N2O5 and a molecular weight of 342.35 g/mol. Its IUPAC name is methyl 2-[(4-methylbenzoyl)amino]-3-(4-nitrophenyl)propanoate.

Molecular Properties

Compound Namemethyl 2-[(4-methylbenzoyl)amino]-3-(4-nitrophenyl)propanoate
PubChem CID6737351
Molecular FormulaC18H18N2O5
Molecular Weight342.35 g/mol
Exact Mass342.12
IUPAC Namemethyl 2-[(4-methylbenzoyl)amino]-3-(4-nitrophenyl)propanoate
SMILESCOC(=O)C(Cc1ccc([N+](=O)[O-])cc1)NC(=O)c1ccc(C)cc1
InChIInChI=1S/C18H18N2O5/c1-12-3-7-14(8-4-12)17(21)19-16(18(22)25-2)11-13-5-9-15(10-6-13)20(23)24/h3-10,16H,11H2,1-2H3,(H,19,21)
InChIKeyHPLMCKDJWDJROC-UHFFFAOYSA-N
XLogP2.42
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.35
LogP ≤ 52.42
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

ethyl 2-[(4-nitrobenzoyl)amino]-3-phenylpropanoate
CID 12607993
methyl (2R)-2-(methylamino)-3-(4-nitrophenyl)propanoate
CID 134856926
methyl (2S)-2-[[(2R)-2-amino-3-(4-nitrophenyl)propanoyl]amino]-3-(4-nitrophenyl)propanoate
CID 131733471
methyl 2-[(2-ethyl-6-methylbenzoyl)amino]-3-(4-nitrophenyl)propanoate
CID 18406045
(2S)-3-(4-hydroxyphenyl)-2-[(4-nitrobenzoyl)amino]propanoic acid
CID 102317776
methyl (2S)-2-[(2-ethoxy-2-oxoethyl)carbamoylamino]-3-(4-nitrophenyl)propanoate
CID 67796922
methane;methyl (2R)-2-acetamido-3-[4-(hydroxyamino)phenyl]propanoate;methyl (2R)-2-acetamido-3-(4-nitrophenyl)propanoate
CID 159022172
methane;methyl (2S)-2-methyl-3-(4-nitrophenyl)propanoate
CID 158629845
(4-nitrophenyl) (2S)-2-benzamido-3-(4-hydroxyphenyl)propanoate
CID 100958295
methyl (2S)-2-amino-3-(4-nitrophenyl)propanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-(4-nitrophenyl)propanoate
CID 162193199
methyl (2S)-2-[[2-(aminomethyl)-6-chlorobenzoyl]amino]-3-(4-nitrophenyl)propanoate
CID 174425160
methyl (2R)-3-(4-nitrophenyl)-2-[(4-nitrophenyl)sulfonylamino]propanoate
CID 140538332

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-methylbenzoyl)amino]-3-(4-nitrophenyl)propanoate?
The IUPAC name of methyl 2-[(4-methylbenzoyl)amino]-3-(4-nitrophenyl)propanoate (CID 6737351) is methyl 2-[(4-methylbenzoyl)amino]-3-(4-nitrophenyl)propanoate.
What is the SMILES notation for methyl 2-[(4-methylbenzoyl)amino]-3-(4-nitrophenyl)propanoate?
The canonical SMILES for methyl 2-[(4-methylbenzoyl)amino]-3-(4-nitrophenyl)propanoate is COC(=O)C(Cc1ccc([N+](=O)[O-])cc1)NC(=O)c1ccc(C)cc1.
What is the InChIKey of methyl 2-[(4-methylbenzoyl)amino]-3-(4-nitrophenyl)propanoate?
The InChIKey is HPLMCKDJWDJROC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O5/c1-12-3-7-14(8-4-12)17(21)19-16(18(22)25-2)11-13-5-9-15(10-6-13)20(23)24/h3-10,16H,11H2,1-2H3,(H,19,21).
What are the key properties of methyl 2-[(4-methylbenzoyl)amino]-3-(4-nitrophenyl)propanoate?
methyl 2-[(4-methylbenzoyl)amino]-3-(4-nitrophenyl)propanoate has a molecular weight of 342.35 g/mol, XLogP of 2.42, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-methylbenzoyl)amino]-3-(4-nitrophenyl)propanoate is sourced from PubChem (CID 6737351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).