ethyl 3-(3-nitrophenyl)-2-(3-phenylpropanoylamino)propanoate

C20H22N2O5 — CID 70017496

IUPACethyl 3-(3-nitrophenyl)-2-(3-phenylpropanoylamino)propanoate
SMILESCCOC(=O)C(Cc1cccc([N+](=O)[O-])c1)NC(=O)CCc1ccccc1
InChIInChI=1S/C20H22N2O5/c1-2-27-20(24)18(14-16-9-6-10-17(13-16)22(25)26)21-19(23)12-11-15-7-4-3-5-8-15/h3-10,13,18H,2,11-12,14H2,1H3,(H,21,23)
InChIKeyXPJWQEMPWCGFDO-UHFFFAOYSA-N
MW370.41 g/mol
LogP2.82
Rot. Bonds9

About ethyl 3-(3-nitrophenyl)-2-(3-phenylpropanoylamino)propanoate

ethyl 3-(3-nitrophenyl)-2-(3-phenylpropanoylamino)propanoate (PubChem CID 70017496) has the molecular formula C20H22N2O5 and a molecular weight of 370.41 g/mol. Its IUPAC name is ethyl 3-(3-nitrophenyl)-2-(3-phenylpropanoylamino)propanoate.

Molecular Properties

Compound Nameethyl 3-(3-nitrophenyl)-2-(3-phenylpropanoylamino)propanoate
PubChem CID70017496
Molecular FormulaC20H22N2O5
Molecular Weight370.41 g/mol
Exact Mass370.15
IUPAC Nameethyl 3-(3-nitrophenyl)-2-(3-phenylpropanoylamino)propanoate
SMILESCCOC(=O)C(Cc1cccc([N+](=O)[O-])c1)NC(=O)CCc1ccccc1
InChIInChI=1S/C20H22N2O5/c1-2-27-20(24)18(14-16-9-6-10-17(13-16)22(25)26)21-19(23)12-11-15-7-4-3-5-8-15/h3-10,13,18H,2,11-12,14H2,1H3,(H,21,23)
InChIKeyXPJWQEMPWCGFDO-UHFFFAOYSA-N
XLogP2.82
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 52.82
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-[(3-nitrobenzoyl)amino]-3-phenylpropanoate
CID 43877553
N-[(2S)-1-aminopropan-2-yl]-3-(3-nitrophenyl)propanamide
CID 120505135
ethyl 2-chloro-3-(3-nitrophenyl)propanoate
CID 4162177
ethyl 2-[(4-nitrobenzoyl)amino]-3-phenylpropanoate
CID 12607993
methyl (2R)-2-[[2-(3-nitrophenoxy)acetyl]amino]-3-phenylpropanoate
CID 8587328
(2R)-3-methyl-2-[3-(3-nitrophenyl)propanoylamino]butanoic acid
CID 119369089
3-ethoxy-3-oxo-2-(3-phenylpropanoylamino)propane-1-sulfonic acid
CID 174658350
ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(3-nitrophenyl)phenyl]propanoate
CID 11122540
2-[3-(4-methoxyphenyl)propanoylamino]-3-(4-nitrophenyl)propanoic acid
CID 18919518
ethyl (2S)-3-phenyl-2-[(2-sulfanylacetyl)amino]propanoate
CID 25257147
methyl 2-formamido-3-(3-nitrophenyl)propanoate
CID 23458865
2-[[2-(3-nitrophenyl)acetyl]amino]pentanoic acid
CID 115923925

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3-nitrophenyl)-2-(3-phenylpropanoylamino)propanoate?
The IUPAC name of ethyl 3-(3-nitrophenyl)-2-(3-phenylpropanoylamino)propanoate (CID 70017496) is ethyl 3-(3-nitrophenyl)-2-(3-phenylpropanoylamino)propanoate.
What is the SMILES notation for ethyl 3-(3-nitrophenyl)-2-(3-phenylpropanoylamino)propanoate?
The canonical SMILES for ethyl 3-(3-nitrophenyl)-2-(3-phenylpropanoylamino)propanoate is CCOC(=O)C(Cc1cccc([N+](=O)[O-])c1)NC(=O)CCc1ccccc1.
What is the InChIKey of ethyl 3-(3-nitrophenyl)-2-(3-phenylpropanoylamino)propanoate?
The InChIKey is XPJWQEMPWCGFDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O5/c1-2-27-20(24)18(14-16-9-6-10-17(13-16)22(25)26)21-19(23)12-11-15-7-4-3-5-8-15/h3-10,13,18H,2,11-12,14H2,1H3,(H,21,23).
What are the key properties of ethyl 3-(3-nitrophenyl)-2-(3-phenylpropanoylamino)propanoate?
ethyl 3-(3-nitrophenyl)-2-(3-phenylpropanoylamino)propanoate has a molecular weight of 370.41 g/mol, XLogP of 2.82, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3-nitrophenyl)-2-(3-phenylpropanoylamino)propanoate is sourced from PubChem (CID 70017496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).