propan-2-yl 3-[[3-[(2-methylcyclopropanecarbonyl)amino]benzoyl]amino]-3-(2-nitrophenyl)propanoate

C24H27N3O6 — CID 55649560

IUPACpropan-2-yl 3-[[3-[(2-methylcyclopropanecarbonyl)amino]benzoyl]amino]-3-(2-nitrophenyl)propanoate
SMILESCC(C)OC(=O)CC(NC(=O)c1cccc(NC(=O)C2CC2C)c1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C24H27N3O6/c1-14(2)33-22(28)13-20(18-9-4-5-10-21(18)27(31)32)26-23(29)16-7-6-8-17(12-16)25-24(30)19-11-15(19)3/h4-10,12,14-15,19-20H,11,13H2,1-3H3,(H,25,30)(H,26,29)
InChIKeyXPJRAFMTXQPXRP-UHFFFAOYSA-N
MW453.50 g/mol
LogP4.00
Rot. Bonds9

About propan-2-yl 3-[[3-[(2-methylcyclopropanecarbonyl)amino]benzoyl]amino]-3-(2-nitrophenyl)propanoate

propan-2-yl 3-[[3-[(2-methylcyclopropanecarbonyl)amino]benzoyl]amino]-3-(2-nitrophenyl)propanoate (PubChem CID 55649560) has the molecular formula C24H27N3O6 and a molecular weight of 453.50 g/mol. Its IUPAC name is propan-2-yl 3-[[3-[(2-methylcyclopropanecarbonyl)amino]benzoyl]amino]-3-(2-nitrophenyl)propanoate.

Molecular Properties

Compound Namepropan-2-yl 3-[[3-[(2-methylcyclopropanecarbonyl)amino]benzoyl]amino]-3-(2-nitrophenyl)propanoate
PubChem CID55649560
Molecular FormulaC24H27N3O6
Molecular Weight453.50 g/mol
Exact Mass453.19
IUPAC Namepropan-2-yl 3-[[3-[(2-methylcyclopropanecarbonyl)amino]benzoyl]amino]-3-(2-nitrophenyl)propanoate
SMILESCC(C)OC(=O)CC(NC(=O)c1cccc(NC(=O)C2CC2C)c1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C24H27N3O6/c1-14(2)33-22(28)13-20(18-9-4-5-10-21(18)27(31)32)26-23(29)16-7-6-8-17(12-16)25-24(30)19-11-15(19)3/h4-10,12,14-15,19-20H,11,13H2,1-3H3,(H,25,30)(H,26,29)
InChIKeyXPJRAFMTXQPXRP-UHFFFAOYSA-N
XLogP4.00
TPSA127.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.50
LogP ≤ 54.00
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-[[4-(carbamoylamino)benzoyl]amino]-3-(2-nitrophenyl)propanoate
CID 43041638
propan-2-yl 3-(3H-benzimidazole-5-carbonylamino)-3-(2-nitrophenyl)propanoate
CID 42920453
propan-2-yl 3-[(4-methoxybenzoyl)amino]-3-(2-nitrophenyl)propanoate
CID 46637872
propan-2-yl 3-acetamido-3-(2-nitrophenyl)propanoate
CID 43033972
propan-2-yl 3-[(6-chloropyridine-3-carbonyl)amino]-3-(2-nitrophenyl)propanoate
CID 46697878
propan-2-yl 3-[(3-aminocyclohexanecarbonyl)amino]-3-(2-nitrophenyl)propanoate;hydrochloride
CID 119695105
ethyl (2S)-2-[[3-[[(1S,2R)-2-methylcyclopropanecarbonyl]amino]benzoyl]amino]propanoate
CID 129418999
propan-2-yl 3-[(2,5-dichlorobenzoyl)amino]-3-(2-nitrophenyl)propanoate
CID 46637762
propan-2-yl 3-(2-nitrophenyl)-3-[[1-(phenylcarbamoyl)piperidine-4-carbonyl]amino]propanoate
CID 55440151
propan-2-yl 3-[[4-(methoxysulfamoyl)benzoyl]amino]-3-(2-nitrophenyl)propanoate
CID 55821463
propan-2-yl (3S)-3-[(5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]-3-(2-nitrophenyl)propanoate
CID 30091746
propan-2-yl 3-[(2,5-difluorobenzoyl)amino]-3-(2-nitrophenyl)propanoate
CID 55440053

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-[[3-[(2-methylcyclopropanecarbonyl)amino]benzoyl]amino]-3-(2-nitrophenyl)propanoate?
The IUPAC name of propan-2-yl 3-[[3-[(2-methylcyclopropanecarbonyl)amino]benzoyl]amino]-3-(2-nitrophenyl)propanoate (CID 55649560) is propan-2-yl 3-[[3-[(2-methylcyclopropanecarbonyl)amino]benzoyl]amino]-3-(2-nitrophenyl)propanoate.
What is the SMILES notation for propan-2-yl 3-[[3-[(2-methylcyclopropanecarbonyl)amino]benzoyl]amino]-3-(2-nitrophenyl)propanoate?
The canonical SMILES for propan-2-yl 3-[[3-[(2-methylcyclopropanecarbonyl)amino]benzoyl]amino]-3-(2-nitrophenyl)propanoate is CC(C)OC(=O)CC(NC(=O)c1cccc(NC(=O)C2CC2C)c1)c1ccccc1[N+](=O)[O-].
What is the InChIKey of propan-2-yl 3-[[3-[(2-methylcyclopropanecarbonyl)amino]benzoyl]amino]-3-(2-nitrophenyl)propanoate?
The InChIKey is XPJRAFMTXQPXRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O6/c1-14(2)33-22(28)13-20(18-9-4-5-10-21(18)27(31)32)26-23(29)16-7-6-8-17(12-16)25-24(30)19-11-15(19)3/h4-10,12,14-15,19-20H,11,13H2,1-3H3,(H,25,30)(H,26,29).
What are the key properties of propan-2-yl 3-[[3-[(2-methylcyclopropanecarbonyl)amino]benzoyl]amino]-3-(2-nitrophenyl)propanoate?
propan-2-yl 3-[[3-[(2-methylcyclopropanecarbonyl)amino]benzoyl]amino]-3-(2-nitrophenyl)propanoate has a molecular weight of 453.50 g/mol, XLogP of 4.00, 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-[[3-[(2-methylcyclopropanecarbonyl)amino]benzoyl]amino]-3-(2-nitrophenyl)propanoate is sourced from PubChem (CID 55649560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).