propan-2-yl 3-[3-(3,4-difluorophenyl)propanoylamino]-3-(2-nitrophenyl)propanoate

C21H22F2N2O5 — CID 55608305

IUPACpropan-2-yl 3-[3-(3,4-difluorophenyl)propanoylamino]-3-(2-nitrophenyl)propanoate
SMILESCC(C)OC(=O)CC(NC(=O)CCc1ccc(F)c(F)c1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C21H22F2N2O5/c1-13(2)30-21(27)12-18(15-5-3-4-6-19(15)25(28)29)24-20(26)10-8-14-7-9-16(22)17(23)11-14/h3-7,9,11,13,18H,8,10,12H2,1-2H3,(H,24,26)
InChIKeyKBNBVWAJDAVHHC-UHFFFAOYSA-N
MW420.41 g/mol
LogP4.00
Rot. Bonds9

About propan-2-yl 3-[3-(3,4-difluorophenyl)propanoylamino]-3-(2-nitrophenyl)propanoate

propan-2-yl 3-[3-(3,4-difluorophenyl)propanoylamino]-3-(2-nitrophenyl)propanoate (PubChem CID 55608305) has the molecular formula C21H22F2N2O5 and a molecular weight of 420.41 g/mol. Its IUPAC name is propan-2-yl 3-[3-(3,4-difluorophenyl)propanoylamino]-3-(2-nitrophenyl)propanoate.

Molecular Properties

Compound Namepropan-2-yl 3-[3-(3,4-difluorophenyl)propanoylamino]-3-(2-nitrophenyl)propanoate
PubChem CID55608305
Molecular FormulaC21H22F2N2O5
Molecular Weight420.41 g/mol
Exact Mass420.15
IUPAC Namepropan-2-yl 3-[3-(3,4-difluorophenyl)propanoylamino]-3-(2-nitrophenyl)propanoate
SMILESCC(C)OC(=O)CC(NC(=O)CCc1ccc(F)c(F)c1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C21H22F2N2O5/c1-13(2)30-21(27)12-18(15-5-3-4-6-19(15)25(28)29)24-20(26)10-8-14-7-9-16(22)17(23)11-14/h3-7,9,11,13,18H,8,10,12H2,1-2H3,(H,24,26)
InChIKeyKBNBVWAJDAVHHC-UHFFFAOYSA-N
XLogP4.00
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.41
LogP ≤ 54.00
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'}

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Related Compounds

propan-2-yl 3-[(2,5-difluorobenzoyl)amino]-3-(2-nitrophenyl)propanoate
CID 55440053
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CID 43033972
propan-2-yl 3-[[2-[(4-fluorophenyl)methylcarbamoylamino]acetyl]amino]-3-(2-nitrophenyl)propanoate
CID 43041640
propan-2-yl 3-[[2-[(2,4-difluorobenzoyl)amino]acetyl]amino]-3-(2-nitrophenyl)propanoate
CID 55494796
propan-2-yl 3-[3-(2-methoxy-2-oxoethyl)sulfanylpropanoylamino]-3-(2-nitrophenyl)propanoate
CID 56567837
propan-2-yl 3-[(3-amino-3-phenylpropanoyl)amino]-3-(2-nitrophenyl)propanoate
CID 119949158
propan-2-yl 3-[(2,5-dichlorobenzoyl)amino]-3-(2-nitrophenyl)propanoate
CID 46637762
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
propan-2-yl 3-(2-nitrophenyl)-3-[4-(5-phenyl-1,3-oxazol-2-yl)butanoylamino]propanoate
CID 43078085
propan-2-yl 3-[3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoylamino]-3-(2-nitrophenyl)propanoate
CID 46578504
propan-2-yl 3-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]-3-(2-nitrophenyl)propanoate
CID 55440331

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-[3-(3,4-difluorophenyl)propanoylamino]-3-(2-nitrophenyl)propanoate?
The IUPAC name of propan-2-yl 3-[3-(3,4-difluorophenyl)propanoylamino]-3-(2-nitrophenyl)propanoate (CID 55608305) is propan-2-yl 3-[3-(3,4-difluorophenyl)propanoylamino]-3-(2-nitrophenyl)propanoate.
What is the SMILES notation for propan-2-yl 3-[3-(3,4-difluorophenyl)propanoylamino]-3-(2-nitrophenyl)propanoate?
The canonical SMILES for propan-2-yl 3-[3-(3,4-difluorophenyl)propanoylamino]-3-(2-nitrophenyl)propanoate is CC(C)OC(=O)CC(NC(=O)CCc1ccc(F)c(F)c1)c1ccccc1[N+](=O)[O-].
What is the InChIKey of propan-2-yl 3-[3-(3,4-difluorophenyl)propanoylamino]-3-(2-nitrophenyl)propanoate?
The InChIKey is KBNBVWAJDAVHHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N2O5/c1-13(2)30-21(27)12-18(15-5-3-4-6-19(15)25(28)29)24-20(26)10-8-14-7-9-16(22)17(23)11-14/h3-7,9,11,13,18H,8,10,12H2,1-2H3,(H,24,26).
What are the key properties of propan-2-yl 3-[3-(3,4-difluorophenyl)propanoylamino]-3-(2-nitrophenyl)propanoate?
propan-2-yl 3-[3-(3,4-difluorophenyl)propanoylamino]-3-(2-nitrophenyl)propanoate has a molecular weight of 420.41 g/mol, XLogP of 4.00, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-[3-(3,4-difluorophenyl)propanoylamino]-3-(2-nitrophenyl)propanoate is sourced from PubChem (CID 55608305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).