2-[(3-methoxy-3-oxopropyl)-[(4-nitrophenyl)methyl]carbamoyl]butanoic acid

C16H20N2O7 — CID 54198926

IUPAC2-[(3-methoxy-3-oxopropyl)-[(4-nitrophenyl)methyl]carbamoyl]butanoic acid
SMILESCCC(C(=O)O)C(=O)N(CCC(=O)OC)Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H20N2O7/c1-3-13(16(21)22)15(20)17(9-8-14(19)25-2)10-11-4-6-12(7-5-11)18(23)24/h4-7,13H,3,8-10H2,1-2H3,(H,21,22)
InChIKeyPNVMZOMOCKWOIE-UHFFFAOYSA-N
MW352.34 g/mol
LogP1.60
Rot. Bonds9

About 2-[(3-methoxy-3-oxopropyl)-[(4-nitrophenyl)methyl]carbamoyl]butanoic acid

2-[(3-methoxy-3-oxopropyl)-[(4-nitrophenyl)methyl]carbamoyl]butanoic acid (PubChem CID 54198926) has the molecular formula C16H20N2O7 and a molecular weight of 352.34 g/mol. Its IUPAC name is 2-[(3-methoxy-3-oxopropyl)-[(4-nitrophenyl)methyl]carbamoyl]butanoic acid.

Molecular Properties

Compound Name2-[(3-methoxy-3-oxopropyl)-[(4-nitrophenyl)methyl]carbamoyl]butanoic acid
PubChem CID54198926
Molecular FormulaC16H20N2O7
Molecular Weight352.34 g/mol
Exact Mass352.13
IUPAC Name2-[(3-methoxy-3-oxopropyl)-[(4-nitrophenyl)methyl]carbamoyl]butanoic acid
SMILESCCC(C(=O)O)C(=O)N(CCC(=O)OC)Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H20N2O7/c1-3-13(16(21)22)15(20)17(9-8-14(19)25-2)10-11-4-6-12(7-5-11)18(23)24/h4-7,13H,3,8-10H2,1-2H3,(H,21,22)
InChIKeyPNVMZOMOCKWOIE-UHFFFAOYSA-N
XLogP1.60
TPSA127.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.34
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[(3-methoxy-3-oxopropyl)-[(4-nitrophenyl)methyl]carbamoyl]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methoxy-3-oxopropyl)-[(4-nitrophenyl)methyl]carbamoyl]butanoic acid?
The IUPAC name of 2-[(3-methoxy-3-oxopropyl)-[(4-nitrophenyl)methyl]carbamoyl]butanoic acid (CID 54198926) is 2-[(3-methoxy-3-oxopropyl)-[(4-nitrophenyl)methyl]carbamoyl]butanoic acid.
What is the SMILES notation for 2-[(3-methoxy-3-oxopropyl)-[(4-nitrophenyl)methyl]carbamoyl]butanoic acid?
The canonical SMILES for 2-[(3-methoxy-3-oxopropyl)-[(4-nitrophenyl)methyl]carbamoyl]butanoic acid is CCC(C(=O)O)C(=O)N(CCC(=O)OC)Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-[(3-methoxy-3-oxopropyl)-[(4-nitrophenyl)methyl]carbamoyl]butanoic acid?
The InChIKey is PNVMZOMOCKWOIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O7/c1-3-13(16(21)22)15(20)17(9-8-14(19)25-2)10-11-4-6-12(7-5-11)18(23)24/h4-7,13H,3,8-10H2,1-2H3,(H,21,22).
What are the key properties of 2-[(3-methoxy-3-oxopropyl)-[(4-nitrophenyl)methyl]carbamoyl]butanoic acid?
2-[(3-methoxy-3-oxopropyl)-[(4-nitrophenyl)methyl]carbamoyl]butanoic acid has a molecular weight of 352.34 g/mol, XLogP of 1.60, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methoxy-3-oxopropyl)-[(4-nitrophenyl)methyl]carbamoyl]butanoic acid is sourced from PubChem (CID 54198926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).