propan-2-yl 3-[[2-[(2,4-difluorobenzoyl)amino]acetyl]amino]-3-(2-nitrophenyl)propanoate

C21H21F2N3O6 — CID 55494796

IUPACpropan-2-yl 3-[[2-[(2,4-difluorobenzoyl)amino]acetyl]amino]-3-(2-nitrophenyl)propanoate
SMILESCC(C)OC(=O)CC(NC(=O)CNC(=O)c1ccc(F)cc1F)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C21H21F2N3O6/c1-12(2)32-20(28)10-17(15-5-3-4-6-18(15)26(30)31)25-19(27)11-24-21(29)14-8-7-13(22)9-16(14)23/h3-9,12,17H,10-11H2,1-2H3,(H,24,29)(H,25,27)
InChIKeyCRCBQEWZCSYTOR-UHFFFAOYSA-N
MW449.41 g/mol
LogP2.80
Rot. Bonds9

About propan-2-yl 3-[[2-[(2,4-difluorobenzoyl)amino]acetyl]amino]-3-(2-nitrophenyl)propanoate

propan-2-yl 3-[[2-[(2,4-difluorobenzoyl)amino]acetyl]amino]-3-(2-nitrophenyl)propanoate (PubChem CID 55494796) has the molecular formula C21H21F2N3O6 and a molecular weight of 449.41 g/mol. Its IUPAC name is propan-2-yl 3-[[2-[(2,4-difluorobenzoyl)amino]acetyl]amino]-3-(2-nitrophenyl)propanoate.

Molecular Properties

Compound Namepropan-2-yl 3-[[2-[(2,4-difluorobenzoyl)amino]acetyl]amino]-3-(2-nitrophenyl)propanoate
PubChem CID55494796
Molecular FormulaC21H21F2N3O6
Molecular Weight449.41 g/mol
Exact Mass449.14
IUPAC Namepropan-2-yl 3-[[2-[(2,4-difluorobenzoyl)amino]acetyl]amino]-3-(2-nitrophenyl)propanoate
SMILESCC(C)OC(=O)CC(NC(=O)CNC(=O)c1ccc(F)cc1F)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C21H21F2N3O6/c1-12(2)32-20(28)10-17(15-5-3-4-6-18(15)26(30)31)25-19(27)11-24-21(29)14-8-7-13(22)9-16(14)23/h3-9,12,17H,10-11H2,1-2H3,(H,24,29)(H,25,27)
InChIKeyCRCBQEWZCSYTOR-UHFFFAOYSA-N
XLogP2.80
TPSA127.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.41
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

propan-2-yl 3-[(2,5-difluorobenzoyl)amino]-3-(2-nitrophenyl)propanoate
CID 55440053
propan-2-yl 3-[[2-[(4-fluorophenyl)methylcarbamoylamino]acetyl]amino]-3-(2-nitrophenyl)propanoate
CID 43041640
propan-2-yl 3-[[2-[(3,4-dimethoxybenzoyl)amino]acetyl]amino]-3-(2-nitrophenyl)propanoate
CID 55440052
propan-2-yl 3-[[2-[(5-methylthiophene-2-carbonyl)amino]acetyl]amino]-3-(2-nitrophenyl)propanoate
CID 55439881
propan-2-yl 3-[3-(3,4-difluorophenyl)propanoylamino]-3-(2-nitrophenyl)propanoate
CID 55608305
propan-2-yl 3-acetamido-3-(2-nitrophenyl)propanoate
CID 43033972
propan-2-yl 3-[(2,5-dichlorobenzoyl)amino]-3-(2-nitrophenyl)propanoate
CID 46637762
propan-2-yl 3-[(3-amino-3-phenylpropanoyl)amino]-3-(2-nitrophenyl)propanoate
CID 119949158
propan-2-yl 3-[[2-(4-acetyl-2-fluorophenyl)sulfanylacetyl]amino]-3-(2-nitrophenyl)propanoate
CID 55439689
propan-2-yl 3-[[2-[benzoyl(methyl)amino]acetyl]amino]-3-(2-nitrophenyl)propanoate
CID 55567105
2,4-difluoro-N-[2-[1-(2-methylphenyl)ethylamino]-2-oxoethyl]benzamide
CID 24594478
propan-2-yl 3-[(4-methoxybenzoyl)amino]-3-(2-nitrophenyl)propanoate
CID 46637872

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-[[2-[(2,4-difluorobenzoyl)amino]acetyl]amino]-3-(2-nitrophenyl)propanoate?
The IUPAC name of propan-2-yl 3-[[2-[(2,4-difluorobenzoyl)amino]acetyl]amino]-3-(2-nitrophenyl)propanoate (CID 55494796) is propan-2-yl 3-[[2-[(2,4-difluorobenzoyl)amino]acetyl]amino]-3-(2-nitrophenyl)propanoate.
What is the SMILES notation for propan-2-yl 3-[[2-[(2,4-difluorobenzoyl)amino]acetyl]amino]-3-(2-nitrophenyl)propanoate?
The canonical SMILES for propan-2-yl 3-[[2-[(2,4-difluorobenzoyl)amino]acetyl]amino]-3-(2-nitrophenyl)propanoate is CC(C)OC(=O)CC(NC(=O)CNC(=O)c1ccc(F)cc1F)c1ccccc1[N+](=O)[O-].
What is the InChIKey of propan-2-yl 3-[[2-[(2,4-difluorobenzoyl)amino]acetyl]amino]-3-(2-nitrophenyl)propanoate?
The InChIKey is CRCBQEWZCSYTOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2N3O6/c1-12(2)32-20(28)10-17(15-5-3-4-6-18(15)26(30)31)25-19(27)11-24-21(29)14-8-7-13(22)9-16(14)23/h3-9,12,17H,10-11H2,1-2H3,(H,24,29)(H,25,27).
What are the key properties of propan-2-yl 3-[[2-[(2,4-difluorobenzoyl)amino]acetyl]amino]-3-(2-nitrophenyl)propanoate?
propan-2-yl 3-[[2-[(2,4-difluorobenzoyl)amino]acetyl]amino]-3-(2-nitrophenyl)propanoate has a molecular weight of 449.41 g/mol, XLogP of 2.80, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-[[2-[(2,4-difluorobenzoyl)amino]acetyl]amino]-3-(2-nitrophenyl)propanoate is sourced from PubChem (CID 55494796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).