ethyl 2-benzyl-3-[(4-nitrophenyl)carbamoylamino]propanoate

C19H21N3O5 — CID 60612325

IUPACethyl 2-benzyl-3-[(4-nitrophenyl)carbamoylamino]propanoate
SMILESCCOC(=O)C(CNC(=O)Nc1ccc([N+](=O)[O-])cc1)Cc1ccccc1
InChIInChI=1S/C19H21N3O5/c1-2-27-18(23)15(12-14-6-4-3-5-7-14)13-20-19(24)21-16-8-10-17(11-9-16)22(25)26/h3-11,15H,2,12-13H2,1H3,(H2,20,21,24)
InChIKeyISVXZGYUXGSZIE-UHFFFAOYSA-N
MW371.39 g/mol
LogP3.14
Rot. Bonds8

About ethyl 2-benzyl-3-[(4-nitrophenyl)carbamoylamino]propanoate

ethyl 2-benzyl-3-[(4-nitrophenyl)carbamoylamino]propanoate (PubChem CID 60612325) has the molecular formula C19H21N3O5 and a molecular weight of 371.39 g/mol. Its IUPAC name is ethyl 2-benzyl-3-[(4-nitrophenyl)carbamoylamino]propanoate.

Molecular Properties

Compound Nameethyl 2-benzyl-3-[(4-nitrophenyl)carbamoylamino]propanoate
PubChem CID60612325
Molecular FormulaC19H21N3O5
Molecular Weight371.39 g/mol
Exact Mass371.15
IUPAC Nameethyl 2-benzyl-3-[(4-nitrophenyl)carbamoylamino]propanoate
SMILESCCOC(=O)C(CNC(=O)Nc1ccc([N+](=O)[O-])cc1)Cc1ccccc1
InChIInChI=1S/C19H21N3O5/c1-2-27-18(23)15(12-14-6-4-3-5-7-14)13-20-19(24)21-16-8-10-17(11-9-16)22(25)26/h3-11,15H,2,12-13H2,1H3,(H2,20,21,24)
InChIKeyISVXZGYUXGSZIE-UHFFFAOYSA-N
XLogP3.14
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 53.14
H-Bond Donors ≤ 52
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-benzyl-3-(phenylcarbamoylamino)propanoate
CID 60612388
1-(2-hydroxy-3-methylpentyl)-3-(4-nitrophenyl)urea
CID 111119441
ethyl 2-[(4-nitrobenzoyl)amino]-3-phenylpropanoate
CID 12607993
1-(3-hydroxy-2-methylpropyl)-3-(4-nitrophenyl)urea
CID 61354891
[(2S)-1-(4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]azanium
CID 7408125
(2R)-2-[(3-methylphenyl)methyl]-4-(4-nitroanilino)-4-oxobutanoic acid
CID 7728615
1-(4-nitrophenyl)-3-(4-phenylmethoxyphenyl)urea
CID 2956271
ethyl (2R)-2-amino-3-(4-nitrophenyl)propanoate
CID 12608011
1-[(4-ethoxyphenyl)methyl]-3-(4-nitrophenyl)urea
CID 108884371
1-[(2R)-2-(dimethylamino)-3-phenylpropyl]-3-(3-nitrophenyl)urea
CID 31772940
ethyl (2R)-2-benzyl-3-(methanesulfonamido)propanoate
CID 94215480
ethyl 2-(4-nitrophenyl)-2-phenylacetate
CID 171639560

Frequently Asked Questions

What is the IUPAC name of ethyl 2-benzyl-3-[(4-nitrophenyl)carbamoylamino]propanoate?
The IUPAC name of ethyl 2-benzyl-3-[(4-nitrophenyl)carbamoylamino]propanoate (CID 60612325) is ethyl 2-benzyl-3-[(4-nitrophenyl)carbamoylamino]propanoate.
What is the SMILES notation for ethyl 2-benzyl-3-[(4-nitrophenyl)carbamoylamino]propanoate?
The canonical SMILES for ethyl 2-benzyl-3-[(4-nitrophenyl)carbamoylamino]propanoate is CCOC(=O)C(CNC(=O)Nc1ccc([N+](=O)[O-])cc1)Cc1ccccc1.
What is the InChIKey of ethyl 2-benzyl-3-[(4-nitrophenyl)carbamoylamino]propanoate?
The InChIKey is ISVXZGYUXGSZIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O5/c1-2-27-18(23)15(12-14-6-4-3-5-7-14)13-20-19(24)21-16-8-10-17(11-9-16)22(25)26/h3-11,15H,2,12-13H2,1H3,(H2,20,21,24).
What are the key properties of ethyl 2-benzyl-3-[(4-nitrophenyl)carbamoylamino]propanoate?
ethyl 2-benzyl-3-[(4-nitrophenyl)carbamoylamino]propanoate has a molecular weight of 371.39 g/mol, XLogP of 3.14, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-benzyl-3-[(4-nitrophenyl)carbamoylamino]propanoate is sourced from PubChem (CID 60612325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).