propan-2-yl 3-[(3-methyl-2-nitrobenzoyl)amino]-3-phenylpropanoate

C20H22N2O5 — CID 46698905

IUPACpropan-2-yl 3-[(3-methyl-2-nitrobenzoyl)amino]-3-phenylpropanoate
SMILESCc1cccc(C(=O)NC(CC(=O)OC(C)C)c2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C20H22N2O5/c1-13(2)27-18(23)12-17(15-9-5-4-6-10-15)21-20(24)16-11-7-8-14(3)19(16)22(25)26/h4-11,13,17H,12H2,1-3H3,(H,21,24)
InChIKeyVFFUOYWGUCVYPA-UHFFFAOYSA-N
MW370.41 g/mol
LogP3.72
Rot. Bonds7

About propan-2-yl 3-[(3-methyl-2-nitrobenzoyl)amino]-3-phenylpropanoate

propan-2-yl 3-[(3-methyl-2-nitrobenzoyl)amino]-3-phenylpropanoate (PubChem CID 46698905) has the molecular formula C20H22N2O5 and a molecular weight of 370.41 g/mol. Its IUPAC name is propan-2-yl 3-[(3-methyl-2-nitrobenzoyl)amino]-3-phenylpropanoate.

Molecular Properties

Compound Namepropan-2-yl 3-[(3-methyl-2-nitrobenzoyl)amino]-3-phenylpropanoate
PubChem CID46698905
Molecular FormulaC20H22N2O5
Molecular Weight370.41 g/mol
Exact Mass370.15
IUPAC Namepropan-2-yl 3-[(3-methyl-2-nitrobenzoyl)amino]-3-phenylpropanoate
SMILESCc1cccc(C(=O)NC(CC(=O)OC(C)C)c2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C20H22N2O5/c1-13(2)27-18(23)12-17(15-9-5-4-6-10-15)21-20(24)16-11-7-8-14(3)19(16)22(25)26/h4-11,13,17H,12H2,1-3H3,(H,21,24)
InChIKeyVFFUOYWGUCVYPA-UHFFFAOYSA-N
XLogP3.72
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 53.72
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

2-[(3-methyl-2-nitrobenzoyl)amino]butanedioic acid
CID 78910203
propan-2-yl 3-[(2-methyl-5-methylsulfanylbenzoyl)amino]-3-phenylpropanoate
CID 55532937
propan-2-yl 3-[(3-methylthiophene-2-carbonyl)amino]-3-phenylpropanoate
CID 46657556
N-(1-chloropropan-2-yl)-3-methyl-2-nitrobenzamide
CID 114299682
N-[(2S)-1-aminopropan-2-yl]-3-methyl-2-nitrobenzamide
CID 120507141
(3R)-3-(4-cyclopentyloxyphenyl)-3-[(3-methyl-2-nitrobenzoyl)amino]propanoate
CID 7057816
N-(1-hydroxy-3-methylbutan-2-yl)-3-methyl-2-nitrobenzamide
CID 79251985
N-[(2R)-2-(dimethylamino)-2-phenylethyl]-3-methyl-2-nitrobenzamide
CID 27229559
propan-2-yl 3-[(2-bromo-5-sulfamoylbenzoyl)amino]-3-phenylpropanoate
CID 55439935
N-(1-hydroxy-4-methylpentan-3-yl)-3-methyl-2-nitrobenzamide
CID 103750772
3-methyl-2-nitro-N-pent-4-yn-2-ylbenzamide
CID 113245297
(E)-2-[(3-methyl-2-nitrobenzoyl)amino]hex-4-enoic acid
CID 120692860

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-[(3-methyl-2-nitrobenzoyl)amino]-3-phenylpropanoate?
The IUPAC name of propan-2-yl 3-[(3-methyl-2-nitrobenzoyl)amino]-3-phenylpropanoate (CID 46698905) is propan-2-yl 3-[(3-methyl-2-nitrobenzoyl)amino]-3-phenylpropanoate.
What is the SMILES notation for propan-2-yl 3-[(3-methyl-2-nitrobenzoyl)amino]-3-phenylpropanoate?
The canonical SMILES for propan-2-yl 3-[(3-methyl-2-nitrobenzoyl)amino]-3-phenylpropanoate is Cc1cccc(C(=O)NC(CC(=O)OC(C)C)c2ccccc2)c1[N+](=O)[O-].
What is the InChIKey of propan-2-yl 3-[(3-methyl-2-nitrobenzoyl)amino]-3-phenylpropanoate?
The InChIKey is VFFUOYWGUCVYPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O5/c1-13(2)27-18(23)12-17(15-9-5-4-6-10-15)21-20(24)16-11-7-8-14(3)19(16)22(25)26/h4-11,13,17H,12H2,1-3H3,(H,21,24).
What are the key properties of propan-2-yl 3-[(3-methyl-2-nitrobenzoyl)amino]-3-phenylpropanoate?
propan-2-yl 3-[(3-methyl-2-nitrobenzoyl)amino]-3-phenylpropanoate has a molecular weight of 370.41 g/mol, XLogP of 3.72, 7 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-methyl-2-nitrobenzoyl)amino]-3-phenylpropanoate is sourced from PubChem (CID 46698905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).