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

C23H27N3O8 — CID 55440052

IUPACpropan-2-yl 3-[[2-[(3,4-dimethoxybenzoyl)amino]acetyl]amino]-3-(2-nitrophenyl)propanoate
SMILESCOc1ccc(C(=O)NCC(=O)NC(CC(=O)OC(C)C)c2ccccc2[N+](=O)[O-])cc1OC
InChIInChI=1S/C23H27N3O8/c1-14(2)34-22(28)12-17(16-7-5-6-8-18(16)26(30)31)25-21(27)13-24-23(29)15-9-10-19(32-3)20(11-15)33-4/h5-11,14,17H,12-13H2,1-4H3,(H,24,29)(H,25,27)
InChIKeyKIRVTWGNBTXZKS-UHFFFAOYSA-N
MW473.48 g/mol
LogP2.54
Rot. Bonds11

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

propan-2-yl 3-[[2-[(3,4-dimethoxybenzoyl)amino]acetyl]amino]-3-(2-nitrophenyl)propanoate (PubChem CID 55440052) has the molecular formula C23H27N3O8 and a molecular weight of 473.48 g/mol. Its IUPAC name is propan-2-yl 3-[[2-[(3,4-dimethoxybenzoyl)amino]acetyl]amino]-3-(2-nitrophenyl)propanoate.

Molecular Properties

Compound Namepropan-2-yl 3-[[2-[(3,4-dimethoxybenzoyl)amino]acetyl]amino]-3-(2-nitrophenyl)propanoate
PubChem CID55440052
Molecular FormulaC23H27N3O8
Molecular Weight473.48 g/mol
Exact Mass473.18
IUPAC Namepropan-2-yl 3-[[2-[(3,4-dimethoxybenzoyl)amino]acetyl]amino]-3-(2-nitrophenyl)propanoate
SMILESCOc1ccc(C(=O)NCC(=O)NC(CC(=O)OC(C)C)c2ccccc2[N+](=O)[O-])cc1OC
InChIInChI=1S/C23H27N3O8/c1-14(2)34-22(28)12-17(16-7-5-6-8-18(16)26(30)31)25-21(27)13-24-23(29)15-9-10-19(32-3)20(11-15)33-4/h5-11,14,17H,12-13H2,1-4H3,(H,24,29)(H,25,27)
InChIKeyKIRVTWGNBTXZKS-UHFFFAOYSA-N
XLogP2.54
TPSA146.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.48
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-methoxybenzoyl)amino]-3-(2-nitrophenyl)propanoate
CID 46637872
propan-2-yl 3-[[2-[(2,4-difluorobenzoyl)amino]acetyl]amino]-3-(2-nitrophenyl)propanoate
CID 55494796
propan-2-yl 3-[[2-[(5-methylthiophene-2-carbonyl)amino]acetyl]amino]-3-(2-nitrophenyl)propanoate
CID 55439881
propan-2-yl (3R)-3-[[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]carbamoylamino]-3-(2-nitrophenyl)propanoate
CID 40810469
propan-2-yl 3-acetamido-3-(2-nitrophenyl)propanoate
CID 43033972
propan-2-yl 3-[(3-amino-3-phenylpropanoyl)amino]-3-(2-nitrophenyl)propanoate
CID 119949158
propan-2-yl 3-(3H-benzimidazole-5-carbonylamino)-3-(2-nitrophenyl)propanoate
CID 42920453
propan-2-yl 3-[[4-(methoxysulfamoyl)benzoyl]amino]-3-(2-nitrophenyl)propanoate
CID 55821463
propan-2-yl 3-[[2-[benzoyl(methyl)amino]acetyl]amino]-3-(2-nitrophenyl)propanoate
CID 55567105
propan-2-yl 3-[[4-(carbamoylamino)benzoyl]amino]-3-(2-nitrophenyl)propanoate
CID 43041638
propan-2-yl 3-[(6-chloropyridine-3-carbonyl)amino]-3-(2-nitrophenyl)propanoate
CID 46697878
propan-2-yl 3-[[2-[(4-fluorophenyl)methylcarbamoylamino]acetyl]amino]-3-(2-nitrophenyl)propanoate
CID 43041640

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-[[2-[(3,4-dimethoxybenzoyl)amino]acetyl]amino]-3-(2-nitrophenyl)propanoate?
The IUPAC name of propan-2-yl 3-[[2-[(3,4-dimethoxybenzoyl)amino]acetyl]amino]-3-(2-nitrophenyl)propanoate (CID 55440052) is propan-2-yl 3-[[2-[(3,4-dimethoxybenzoyl)amino]acetyl]amino]-3-(2-nitrophenyl)propanoate.
What is the SMILES notation for propan-2-yl 3-[[2-[(3,4-dimethoxybenzoyl)amino]acetyl]amino]-3-(2-nitrophenyl)propanoate?
The canonical SMILES for propan-2-yl 3-[[2-[(3,4-dimethoxybenzoyl)amino]acetyl]amino]-3-(2-nitrophenyl)propanoate is COc1ccc(C(=O)NCC(=O)NC(CC(=O)OC(C)C)c2ccccc2[N+](=O)[O-])cc1OC.
What is the InChIKey of propan-2-yl 3-[[2-[(3,4-dimethoxybenzoyl)amino]acetyl]amino]-3-(2-nitrophenyl)propanoate?
The InChIKey is KIRVTWGNBTXZKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O8/c1-14(2)34-22(28)12-17(16-7-5-6-8-18(16)26(30)31)25-21(27)13-24-23(29)15-9-10-19(32-3)20(11-15)33-4/h5-11,14,17H,12-13H2,1-4H3,(H,24,29)(H,25,27).
What are the key properties of propan-2-yl 3-[[2-[(3,4-dimethoxybenzoyl)amino]acetyl]amino]-3-(2-nitrophenyl)propanoate?
propan-2-yl 3-[[2-[(3,4-dimethoxybenzoyl)amino]acetyl]amino]-3-(2-nitrophenyl)propanoate has a molecular weight of 473.48 g/mol, XLogP of 2.54, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-[[2-[(3,4-dimethoxybenzoyl)amino]acetyl]amino]-3-(2-nitrophenyl)propanoate is sourced from PubChem (CID 55440052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).