propan-2-yl (2R)-2-[(3,5-dinitrobenzoyl)amino]-3-(4-fluorophenyl)propanoate

C19H18FN3O7 — CID 100984531

IUPACpropan-2-yl (2R)-2-[(3,5-dinitrobenzoyl)amino]-3-(4-fluorophenyl)propanoate
SMILESCC(C)OC(=O)[C@@H](Cc1ccc(F)cc1)NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C19H18FN3O7/c1-11(2)30-19(25)17(7-12-3-5-14(20)6-4-12)21-18(24)13-8-15(22(26)27)10-16(9-13)23(28)29/h3-6,8-11,17H,7H2,1-2H3,(H,21,24)/t17-/m1/s1
InChIKeyWLEJLVIRXZUJNC-QGZVFWFLSA-N
MW419.37 g/mol
LogP2.93
Rot. Bonds8

About propan-2-yl (2R)-2-[(3,5-dinitrobenzoyl)amino]-3-(4-fluorophenyl)propanoate

propan-2-yl (2R)-2-[(3,5-dinitrobenzoyl)amino]-3-(4-fluorophenyl)propanoate (PubChem CID 100984531) has the molecular formula C19H18FN3O7 and a molecular weight of 419.37 g/mol. Its IUPAC name is propan-2-yl (2R)-2-[(3,5-dinitrobenzoyl)amino]-3-(4-fluorophenyl)propanoate.

Molecular Properties

Compound Namepropan-2-yl (2R)-2-[(3,5-dinitrobenzoyl)amino]-3-(4-fluorophenyl)propanoate
PubChem CID100984531
Molecular FormulaC19H18FN3O7
Molecular Weight419.37 g/mol
Exact Mass419.11
IUPAC Namepropan-2-yl (2R)-2-[(3,5-dinitrobenzoyl)amino]-3-(4-fluorophenyl)propanoate
SMILESCC(C)OC(=O)[C@@H](Cc1ccc(F)cc1)NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C19H18FN3O7/c1-11(2)30-19(25)17(7-12-3-5-14(20)6-4-12)21-18(24)13-8-15(22(26)27)10-16(9-13)23(28)29/h3-6,8-11,17H,7H2,1-2H3,(H,21,24)/t17-/m1/s1
InChIKeyWLEJLVIRXZUJNC-QGZVFWFLSA-N
XLogP2.93
TPSA141.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.37
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze propan-2-yl (2R)-2-[(3,5-dinitrobenzoyl)amino]-3-(4-fluorophenyl)propanoate with MolForge

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

Launch Full Analysis

Related Compounds

propan-2-yl (2R)-2-[(3,5-dinitrobenzoyl)amino]-4-methylsulfanylbutanoate
CID 91979303
(2R)-2-[(3,5-dinitrobenzoyl)amino]-3-phenylpropanoic acid
CID 7039897
propan-2-yl (2R)-3-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 24879994
methyl 3-[(3,5-dinitrobenzoyl)amino]-3-(4-fluorophenyl)propanoate
CID 55994151
octyl (2S)-2-[(3,5-dinitrobenzoyl)amino]-3-phenylpropanoate
CID 87109942
methyl (2S)-2-[[(2S)-2-[(3,5-dinitrobenzoyl)amino]-3-methylbutanoyl]amino]-3-phenylpropanoate
CID 14122702
N-[(2S)-1-(2-aminoethylamino)-1-oxo-3-phenylpropan-2-yl]-3,5-dinitrobenzamide
CID 101047254
methyl 2-[(4-methylbenzoyl)amino]-3-(4-nitrophenyl)propanoate
CID 6737351
3,5-dinitro-N-[(2R)-1-phenylpropan-2-yl]benzamide
CID 14747473
ethyl 2-[(3-nitrobenzoyl)amino]-3-phenylpropanoate
CID 43877553
methyl (2R)-2-[(3,5-dinitrobenzoyl)amino]propanoate
CID 14178530
(2R)-2-[(3-fluoro-5-nitrobenzoyl)amino]butanoic acid
CID 81454210

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2R)-2-[(3,5-dinitrobenzoyl)amino]-3-(4-fluorophenyl)propanoate?
The IUPAC name of propan-2-yl (2R)-2-[(3,5-dinitrobenzoyl)amino]-3-(4-fluorophenyl)propanoate (CID 100984531) is propan-2-yl (2R)-2-[(3,5-dinitrobenzoyl)amino]-3-(4-fluorophenyl)propanoate.
What is the SMILES notation for propan-2-yl (2R)-2-[(3,5-dinitrobenzoyl)amino]-3-(4-fluorophenyl)propanoate?
The canonical SMILES for propan-2-yl (2R)-2-[(3,5-dinitrobenzoyl)amino]-3-(4-fluorophenyl)propanoate is CC(C)OC(=O)[C@@H](Cc1ccc(F)cc1)NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.
What is the InChIKey of propan-2-yl (2R)-2-[(3,5-dinitrobenzoyl)amino]-3-(4-fluorophenyl)propanoate?
The InChIKey is WLEJLVIRXZUJNC-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H18FN3O7/c1-11(2)30-19(25)17(7-12-3-5-14(20)6-4-12)21-18(24)13-8-15(22(26)27)10-16(9-13)23(28)29/h3-6,8-11,17H,7H2,1-2H3,(H,21,24)/t17-/m1/s1.
What are the key properties of propan-2-yl (2R)-2-[(3,5-dinitrobenzoyl)amino]-3-(4-fluorophenyl)propanoate?
propan-2-yl (2R)-2-[(3,5-dinitrobenzoyl)amino]-3-(4-fluorophenyl)propanoate has a molecular weight of 419.37 g/mol, XLogP of 2.93, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2R)-2-[(3,5-dinitrobenzoyl)amino]-3-(4-fluorophenyl)propanoate is sourced from PubChem (CID 100984531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).