propan-2-yl 3-[[2-(4-acetyl-2-fluorophenyl)sulfanylacetyl]amino]-3-(2-nitrophenyl)propanoate

C22H23FN2O6S — CID 55439689

IUPACpropan-2-yl 3-[[2-(4-acetyl-2-fluorophenyl)sulfanylacetyl]amino]-3-(2-nitrophenyl)propanoate
SMILESCC(=O)c1ccc(SCC(=O)NC(CC(=O)OC(C)C)c2ccccc2[N+](=O)[O-])c(F)c1
InChIInChI=1S/C22H23FN2O6S/c1-13(2)31-22(28)11-18(16-6-4-5-7-19(16)25(29)30)24-21(27)12-32-20-9-8-15(14(3)26)10-17(20)23/h4-10,13,18H,11-12H2,1-3H3,(H,24,27)
InChIKeyPYHRDQFHICUDNZ-UHFFFAOYSA-N
MW462.50 g/mol
LogP4.23
Rot. Bonds10

About propan-2-yl 3-[[2-(4-acetyl-2-fluorophenyl)sulfanylacetyl]amino]-3-(2-nitrophenyl)propanoate

propan-2-yl 3-[[2-(4-acetyl-2-fluorophenyl)sulfanylacetyl]amino]-3-(2-nitrophenyl)propanoate (PubChem CID 55439689) has the molecular formula C22H23FN2O6S and a molecular weight of 462.50 g/mol. Its IUPAC name is propan-2-yl 3-[[2-(4-acetyl-2-fluorophenyl)sulfanylacetyl]amino]-3-(2-nitrophenyl)propanoate.

Molecular Properties

Compound Namepropan-2-yl 3-[[2-(4-acetyl-2-fluorophenyl)sulfanylacetyl]amino]-3-(2-nitrophenyl)propanoate
PubChem CID55439689
Molecular FormulaC22H23FN2O6S
Molecular Weight462.50 g/mol
Exact Mass462.13
IUPAC Namepropan-2-yl 3-[[2-(4-acetyl-2-fluorophenyl)sulfanylacetyl]amino]-3-(2-nitrophenyl)propanoate
SMILESCC(=O)c1ccc(SCC(=O)NC(CC(=O)OC(C)C)c2ccccc2[N+](=O)[O-])c(F)c1
InChIInChI=1S/C22H23FN2O6S/c1-13(2)31-22(28)11-18(16-6-4-5-7-19(16)25(29)30)24-21(27)12-32-20-9-8-15(14(3)26)10-17(20)23/h4-10,13,18H,11-12H2,1-3H3,(H,24,27)
InChIKeyPYHRDQFHICUDNZ-UHFFFAOYSA-N
XLogP4.23
TPSA115.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.50
LogP ≤ 54.23
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'}

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Related Compounds

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CID 43033972
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propan-2-yl 3-[3-(3,4-difluorophenyl)propanoylamino]-3-(2-nitrophenyl)propanoate
CID 55608305
propan-2-yl 3-[(3-amino-3-phenylpropanoyl)amino]-3-(2-nitrophenyl)propanoate
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propan-2-yl 3-[[2-[(3,4-dimethoxybenzoyl)amino]acetyl]amino]-3-(2-nitrophenyl)propanoate
CID 55440052
propan-2-yl 3-[[2-[(2,4-difluorobenzoyl)amino]acetyl]amino]-3-(2-nitrophenyl)propanoate
CID 55494796
propan-2-yl 3-[(2,5-difluorobenzoyl)amino]-3-(2-nitrophenyl)propanoate
CID 55440053
propan-2-yl 3-[(4-methoxybenzoyl)amino]-3-(2-nitrophenyl)propanoate
CID 46637872
propan-2-yl 3-[[2-[benzoyl(methyl)amino]acetyl]amino]-3-(2-nitrophenyl)propanoate
CID 55567105
propan-2-yl 3-[[2-[(4-fluorophenyl)methylcarbamoylamino]acetyl]amino]-3-(2-nitrophenyl)propanoate
CID 43041640
propan-2-yl 3-[(2,5-dichlorobenzoyl)amino]-3-(2-nitrophenyl)propanoate
CID 46637762
propan-2-yl 3-[[4-(carbamoylamino)benzoyl]amino]-3-(2-nitrophenyl)propanoate
CID 43041638

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-[[2-(4-acetyl-2-fluorophenyl)sulfanylacetyl]amino]-3-(2-nitrophenyl)propanoate?
The IUPAC name of propan-2-yl 3-[[2-(4-acetyl-2-fluorophenyl)sulfanylacetyl]amino]-3-(2-nitrophenyl)propanoate (CID 55439689) is propan-2-yl 3-[[2-(4-acetyl-2-fluorophenyl)sulfanylacetyl]amino]-3-(2-nitrophenyl)propanoate.
What is the SMILES notation for propan-2-yl 3-[[2-(4-acetyl-2-fluorophenyl)sulfanylacetyl]amino]-3-(2-nitrophenyl)propanoate?
The canonical SMILES for propan-2-yl 3-[[2-(4-acetyl-2-fluorophenyl)sulfanylacetyl]amino]-3-(2-nitrophenyl)propanoate is CC(=O)c1ccc(SCC(=O)NC(CC(=O)OC(C)C)c2ccccc2[N+](=O)[O-])c(F)c1.
What is the InChIKey of propan-2-yl 3-[[2-(4-acetyl-2-fluorophenyl)sulfanylacetyl]amino]-3-(2-nitrophenyl)propanoate?
The InChIKey is PYHRDQFHICUDNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN2O6S/c1-13(2)31-22(28)11-18(16-6-4-5-7-19(16)25(29)30)24-21(27)12-32-20-9-8-15(14(3)26)10-17(20)23/h4-10,13,18H,11-12H2,1-3H3,(H,24,27).
What are the key properties of propan-2-yl 3-[[2-(4-acetyl-2-fluorophenyl)sulfanylacetyl]amino]-3-(2-nitrophenyl)propanoate?
propan-2-yl 3-[[2-(4-acetyl-2-fluorophenyl)sulfanylacetyl]amino]-3-(2-nitrophenyl)propanoate has a molecular weight of 462.50 g/mol, XLogP of 4.23, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-[[2-(4-acetyl-2-fluorophenyl)sulfanylacetyl]amino]-3-(2-nitrophenyl)propanoate is sourced from PubChem (CID 55439689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).