methyl 2-[(2-ethyl-6-methylbenzoyl)amino]-3-(4-nitrophenyl)propanoate

C20H22N2O5 — CID 18406045

IUPACmethyl 2-[(2-ethyl-6-methylbenzoyl)amino]-3-(4-nitrophenyl)propanoate
SMILESCCc1cccc(C)c1C(=O)NC(Cc1ccc([N+](=O)[O-])cc1)C(=O)OC
InChIInChI=1S/C20H22N2O5/c1-4-15-7-5-6-13(2)18(15)19(23)21-17(20(24)27-3)12-14-8-10-16(11-9-14)22(25)26/h5-11,17H,4,12H2,1-3H3,(H,21,23)
InChIKeyNEASIRREDLRIFG-UHFFFAOYSA-N
MW370.41 g/mol
LogP2.98
Rot. Bonds7

About methyl 2-[(2-ethyl-6-methylbenzoyl)amino]-3-(4-nitrophenyl)propanoate

methyl 2-[(2-ethyl-6-methylbenzoyl)amino]-3-(4-nitrophenyl)propanoate (PubChem CID 18406045) has the molecular formula C20H22N2O5 and a molecular weight of 370.41 g/mol. Its IUPAC name is methyl 2-[(2-ethyl-6-methylbenzoyl)amino]-3-(4-nitrophenyl)propanoate.

Molecular Properties

Compound Namemethyl 2-[(2-ethyl-6-methylbenzoyl)amino]-3-(4-nitrophenyl)propanoate
PubChem CID18406045
Molecular FormulaC20H22N2O5
Molecular Weight370.41 g/mol
Exact Mass370.15
IUPAC Namemethyl 2-[(2-ethyl-6-methylbenzoyl)amino]-3-(4-nitrophenyl)propanoate
SMILESCCc1cccc(C)c1C(=O)NC(Cc1ccc([N+](=O)[O-])cc1)C(=O)OC
InChIInChI=1S/C20H22N2O5/c1-4-15-7-5-6-13(2)18(15)19(23)21-17(20(24)27-3)12-14-8-10-16(11-9-14)22(25)26/h5-11,17H,4,12H2,1-3H3,(H,21,23)
InChIKeyNEASIRREDLRIFG-UHFFFAOYSA-N
XLogP2.98
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 52.98
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

methyl (2S)-2-[[2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6-methylbenzoyl]amino]-3-(4-nitrophenyl)propanoate
CID 101144473
methyl (2S)-2-[[2-(aminomethyl)-6-chlorobenzoyl]amino]-3-(4-nitrophenyl)propanoate
CID 174425160
(2S)-2-[(2,6-dimethylbenzoyl)amino]-3-(4-nitrophenyl)propanoic acid
CID 139981275
methyl (2S)-2-[(2-chloro-6-methylbenzenecarbothioyl)amino]-3-(4-nitrophenyl)propanoate
CID 12044227
methyl (2S)-2-amino-3-(4-nitrophenyl)propanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-(4-nitrophenyl)propanoate
CID 162193199
methyl 2-[(4-methylbenzoyl)amino]-3-(4-nitrophenyl)propanoate
CID 6737351
methyl (2S)-2-[[(2R)-2-amino-3-(4-nitrophenyl)propanoyl]amino]-3-(4-nitrophenyl)propanoate
CID 131733471
methyl 2-[(2-ethyl-6-methylbenzenecarbothioyl)amino]-3-(4-methylphenyl)propanoate
CID 23389365
methyl (2S)-2-[(2-ethoxy-2-oxoethyl)carbamoylamino]-3-(4-nitrophenyl)propanoate
CID 67796922
methyl (2R)-2-(methylamino)-3-(4-nitrophenyl)propanoate
CID 134856926
ethyl 2-[(4-nitrobenzoyl)amino]-3-phenylpropanoate
CID 12607993
methyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)propanoyl]amino]-3-(4-nitrophenyl)propanoate
CID 14365062

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-ethyl-6-methylbenzoyl)amino]-3-(4-nitrophenyl)propanoate?
The IUPAC name of methyl 2-[(2-ethyl-6-methylbenzoyl)amino]-3-(4-nitrophenyl)propanoate (CID 18406045) is methyl 2-[(2-ethyl-6-methylbenzoyl)amino]-3-(4-nitrophenyl)propanoate.
What is the SMILES notation for methyl 2-[(2-ethyl-6-methylbenzoyl)amino]-3-(4-nitrophenyl)propanoate?
The canonical SMILES for methyl 2-[(2-ethyl-6-methylbenzoyl)amino]-3-(4-nitrophenyl)propanoate is CCc1cccc(C)c1C(=O)NC(Cc1ccc([N+](=O)[O-])cc1)C(=O)OC.
What is the InChIKey of methyl 2-[(2-ethyl-6-methylbenzoyl)amino]-3-(4-nitrophenyl)propanoate?
The InChIKey is NEASIRREDLRIFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O5/c1-4-15-7-5-6-13(2)18(15)19(23)21-17(20(24)27-3)12-14-8-10-16(11-9-14)22(25)26/h5-11,17H,4,12H2,1-3H3,(H,21,23).
What are the key properties of methyl 2-[(2-ethyl-6-methylbenzoyl)amino]-3-(4-nitrophenyl)propanoate?
methyl 2-[(2-ethyl-6-methylbenzoyl)amino]-3-(4-nitrophenyl)propanoate has a molecular weight of 370.41 g/mol, XLogP of 2.98, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-ethyl-6-methylbenzoyl)amino]-3-(4-nitrophenyl)propanoate is sourced from PubChem (CID 18406045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).