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

C18H18N2O5 — CID 134011645

IUPAC(3-methyl-4-nitrophenyl) 3-[(2-phenylacetyl)amino]propanoate
SMILESCc1cc(OC(=O)CCNC(=O)Cc2ccccc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C18H18N2O5/c1-13-11-15(7-8-16(13)20(23)24)25-18(22)9-10-19-17(21)12-14-5-3-2-4-6-14/h2-8,11H,9-10,12H2,1H3,(H,19,21)
InChIKeyATWKWWSWXRBITC-UHFFFAOYSA-N
MW342.35 g/mol
LogP2.56
Rot. Bonds7

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

(3-methyl-4-nitrophenyl) 3-[(2-phenylacetyl)amino]propanoate (PubChem CID 134011645) has the molecular formula C18H18N2O5 and a molecular weight of 342.35 g/mol. Its IUPAC name is (3-methyl-4-nitrophenyl) 3-[(2-phenylacetyl)amino]propanoate.

Molecular Properties

Compound Name(3-methyl-4-nitrophenyl) 3-[(2-phenylacetyl)amino]propanoate
PubChem CID134011645
Molecular FormulaC18H18N2O5
Molecular Weight342.35 g/mol
Exact Mass342.12
IUPAC Name(3-methyl-4-nitrophenyl) 3-[(2-phenylacetyl)amino]propanoate
SMILESCc1cc(OC(=O)CCNC(=O)Cc2ccccc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C18H18N2O5/c1-13-11-15(7-8-16(13)20(23)24)25-18(22)9-10-19-17(21)12-14-5-3-2-4-6-14/h2-8,11H,9-10,12H2,1H3,(H,19,21)
InChIKeyATWKWWSWXRBITC-UHFFFAOYSA-N
XLogP2.56
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.35
LogP ≤ 52.56
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

3-[[2-(3-methyl-4-nitrophenoxy)acetyl]amino]propanoic acid
CID 53264025
(3-methyl-4-nitrophenyl) 4-[(4-methoxybenzoyl)amino]butanoate
CID 55622898
(3-methyl-4-nitrophenyl) N-(2-chloroethyl)carbamate
CID 18922296
(4-chloro-2-methylphenyl) 3-[(2-phenylacetyl)amino]propanoate
CID 43038692
2-(3-methyl-4-nitrophenoxy)-N-[2-(3-methylphenoxy)ethyl]acetamide
CID 31880593
(3,4-dimethylphenyl) 3-phenylpropanoate
CID 733835
2-(3-methyl-4-nitrophenoxy)-N-[(2-methylphenyl)methyl]acetamide
CID 51216495
2-(3-methyl-4-nitrophenoxy)-N-(3-phenylsulfanylpropyl)acetamide
CID 8648025
2-methyl-1-nitro-4-(2-phenylethoxy)benzene
CID 15295878
2-[[2-(3-methyl-4-nitrophenoxy)acetyl]amino]-N-propylacetamide
CID 8648040
N-(2-benzylsulfanylethyl)-3-methyl-4-nitrobenzamide
CID 27861111
N-[2-(2,4-dimethylphenoxy)ethyl]-2-(3-methyl-4-nitrophenoxy)acetamide
CID 8648147

Frequently Asked Questions

What is the IUPAC name of (3-methyl-4-nitrophenyl) 3-[(2-phenylacetyl)amino]propanoate?
The IUPAC name of (3-methyl-4-nitrophenyl) 3-[(2-phenylacetyl)amino]propanoate (CID 134011645) is (3-methyl-4-nitrophenyl) 3-[(2-phenylacetyl)amino]propanoate.
What is the SMILES notation for (3-methyl-4-nitrophenyl) 3-[(2-phenylacetyl)amino]propanoate?
The canonical SMILES for (3-methyl-4-nitrophenyl) 3-[(2-phenylacetyl)amino]propanoate is Cc1cc(OC(=O)CCNC(=O)Cc2ccccc2)ccc1[N+](=O)[O-].
What is the InChIKey of (3-methyl-4-nitrophenyl) 3-[(2-phenylacetyl)amino]propanoate?
The InChIKey is ATWKWWSWXRBITC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O5/c1-13-11-15(7-8-16(13)20(23)24)25-18(22)9-10-19-17(21)12-14-5-3-2-4-6-14/h2-8,11H,9-10,12H2,1H3,(H,19,21).
What are the key properties of (3-methyl-4-nitrophenyl) 3-[(2-phenylacetyl)amino]propanoate?
(3-methyl-4-nitrophenyl) 3-[(2-phenylacetyl)amino]propanoate has a molecular weight of 342.35 g/mol, XLogP of 2.56, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-4-nitrophenyl) 3-[(2-phenylacetyl)amino]propanoate is sourced from PubChem (CID 134011645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).