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

C22H25FN4O6 — CID 43041640

IUPACpropan-2-yl 3-[[2-[(4-fluorophenyl)methylcarbamoylamino]acetyl]amino]-3-(2-nitrophenyl)propanoate
SMILESCC(C)OC(=O)CC(NC(=O)CNC(=O)NCc1ccc(F)cc1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C22H25FN4O6/c1-14(2)33-21(29)11-18(17-5-3-4-6-19(17)27(31)32)26-20(28)13-25-22(30)24-12-15-7-9-16(23)10-8-15/h3-10,14,18H,11-13H2,1-2H3,(H,26,28)(H2,24,25,30)
InChIKeyTWFTZYQWOBWLCL-UHFFFAOYSA-N
MW460.46 g/mol
LogP2.73
Rot. Bonds10

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

propan-2-yl 3-[[2-[(4-fluorophenyl)methylcarbamoylamino]acetyl]amino]-3-(2-nitrophenyl)propanoate (PubChem CID 43041640) has the molecular formula C22H25FN4O6 and a molecular weight of 460.46 g/mol. Its IUPAC name is propan-2-yl 3-[[2-[(4-fluorophenyl)methylcarbamoylamino]acetyl]amino]-3-(2-nitrophenyl)propanoate.

Molecular Properties

Compound Namepropan-2-yl 3-[[2-[(4-fluorophenyl)methylcarbamoylamino]acetyl]amino]-3-(2-nitrophenyl)propanoate
PubChem CID43041640
Molecular FormulaC22H25FN4O6
Molecular Weight460.46 g/mol
Exact Mass460.18
IUPAC Namepropan-2-yl 3-[[2-[(4-fluorophenyl)methylcarbamoylamino]acetyl]amino]-3-(2-nitrophenyl)propanoate
SMILESCC(C)OC(=O)CC(NC(=O)CNC(=O)NCc1ccc(F)cc1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C22H25FN4O6/c1-14(2)33-21(29)11-18(17-5-3-4-6-19(17)27(31)32)26-20(28)13-25-22(30)24-12-15-7-9-16(23)10-8-15/h3-10,14,18H,11-13H2,1-2H3,(H,26,28)(H2,24,25,30)
InChIKeyTWFTZYQWOBWLCL-UHFFFAOYSA-N
XLogP2.73
TPSA139.67 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.46
LogP ≤ 52.73
H-Bond Donors ≤ 53
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'}

Analyze propan-2-yl 3-[[2-[(4-fluorophenyl)methylcarbamoylamino]acetyl]amino]-3-(2-nitrophenyl)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 3-[[2-[(2,4-difluorobenzoyl)amino]acetyl]amino]-3-(2-nitrophenyl)propanoate
CID 55494796
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-difluorobenzoyl)amino]-3-(2-nitrophenyl)propanoate
CID 55440053
propan-2-yl 3-[[2-[(5-methylthiophene-2-carbonyl)amino]acetyl]amino]-3-(2-nitrophenyl)propanoate
CID 55439881
propan-2-yl 3-[(3-amino-3-phenylpropanoyl)amino]-3-(2-nitrophenyl)propanoate
CID 119949158
propan-2-yl 3-[[2-[(3,4-dimethoxybenzoyl)amino]acetyl]amino]-3-(2-nitrophenyl)propanoate
CID 55440052
propan-2-yl 3-[[2-[benzoyl(methyl)amino]acetyl]amino]-3-(2-nitrophenyl)propanoate
CID 55567105
propan-2-yl 3-[3-(2-methoxy-2-oxoethyl)sulfanylpropanoylamino]-3-(2-nitrophenyl)propanoate
CID 56567837
propan-2-yl 3-[[2-(4-acetyl-2-fluorophenyl)sulfanylacetyl]amino]-3-(2-nitrophenyl)propanoate
CID 55439689
propan-2-yl 3-[(4-methoxybenzoyl)amino]-3-(2-nitrophenyl)propanoate
CID 46637872
propan-2-yl 3-[(2-amino-3-methoxypropanoyl)amino]-3-(2-nitrophenyl)propanoate;hydrochloride
CID 120984159

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-[[2-[(4-fluorophenyl)methylcarbamoylamino]acetyl]amino]-3-(2-nitrophenyl)propanoate?
The IUPAC name of propan-2-yl 3-[[2-[(4-fluorophenyl)methylcarbamoylamino]acetyl]amino]-3-(2-nitrophenyl)propanoate (CID 43041640) is propan-2-yl 3-[[2-[(4-fluorophenyl)methylcarbamoylamino]acetyl]amino]-3-(2-nitrophenyl)propanoate.
What is the SMILES notation for propan-2-yl 3-[[2-[(4-fluorophenyl)methylcarbamoylamino]acetyl]amino]-3-(2-nitrophenyl)propanoate?
The canonical SMILES for propan-2-yl 3-[[2-[(4-fluorophenyl)methylcarbamoylamino]acetyl]amino]-3-(2-nitrophenyl)propanoate is CC(C)OC(=O)CC(NC(=O)CNC(=O)NCc1ccc(F)cc1)c1ccccc1[N+](=O)[O-].
What is the InChIKey of propan-2-yl 3-[[2-[(4-fluorophenyl)methylcarbamoylamino]acetyl]amino]-3-(2-nitrophenyl)propanoate?
The InChIKey is TWFTZYQWOBWLCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN4O6/c1-14(2)33-21(29)11-18(17-5-3-4-6-19(17)27(31)32)26-20(28)13-25-22(30)24-12-15-7-9-16(23)10-8-15/h3-10,14,18H,11-13H2,1-2H3,(H,26,28)(H2,24,25,30).
What are the key properties of propan-2-yl 3-[[2-[(4-fluorophenyl)methylcarbamoylamino]acetyl]amino]-3-(2-nitrophenyl)propanoate?
propan-2-yl 3-[[2-[(4-fluorophenyl)methylcarbamoylamino]acetyl]amino]-3-(2-nitrophenyl)propanoate has a molecular weight of 460.46 g/mol, XLogP of 2.73, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-[[2-[(4-fluorophenyl)methylcarbamoylamino]acetyl]amino]-3-(2-nitrophenyl)propanoate is sourced from PubChem (CID 43041640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).