ethyl (2S)-2-[(E)-C-methyl-N-[(4-phenylbenzoyl)amino]carbonimidoyl]pentanoate

C22H26N2O3 — CID 98075591

IUPACethyl (2S)-2-[(E)-C-methyl-N-[(4-phenylbenzoyl)amino]carbonimidoyl]pentanoate
SMILESCCC[C@H](C(=O)OCC)/C(C)=N/NC(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C22H26N2O3/c1-4-9-20(22(26)27-5-2)16(3)23-24-21(25)19-14-12-18(13-15-19)17-10-7-6-8-11-17/h6-8,10-15,20H,4-5,9H2,1-3H3,(H,24,25)/b23-16+/t20-/m0/s1
InChIKeyMAZZQAAIDPBRKF-NGIIGVMLSA-N
MW366.46 g/mol
LogP4.44
Rot. Bonds8

About ethyl (2S)-2-[(E)-C-methyl-N-[(4-phenylbenzoyl)amino]carbonimidoyl]pentanoate

ethyl (2S)-2-[(E)-C-methyl-N-[(4-phenylbenzoyl)amino]carbonimidoyl]pentanoate (PubChem CID 98075591) has the molecular formula C22H26N2O3 and a molecular weight of 366.46 g/mol. Its IUPAC name is ethyl (2S)-2-[(E)-C-methyl-N-[(4-phenylbenzoyl)amino]carbonimidoyl]pentanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[(E)-C-methyl-N-[(4-phenylbenzoyl)amino]carbonimidoyl]pentanoate
PubChem CID98075591
Molecular FormulaC22H26N2O3
Molecular Weight366.46 g/mol
Exact Mass366.19
IUPAC Nameethyl (2S)-2-[(E)-C-methyl-N-[(4-phenylbenzoyl)amino]carbonimidoyl]pentanoate
SMILESCCC[C@H](C(=O)OCC)/C(C)=N/NC(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C22H26N2O3/c1-4-9-20(22(26)27-5-2)16(3)23-24-21(25)19-14-12-18(13-15-19)17-10-7-6-8-11-17/h6-8,10-15,20H,4-5,9H2,1-3H3,(H,24,25)/b23-16+/t20-/m0/s1
InChIKeyMAZZQAAIDPBRKF-NGIIGVMLSA-N
XLogP4.44
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[(E)-C-methyl-N-[(4-phenylbenzoyl)amino]carbonimidoyl]pentanoate?
The IUPAC name of ethyl (2S)-2-[(E)-C-methyl-N-[(4-phenylbenzoyl)amino]carbonimidoyl]pentanoate (CID 98075591) is ethyl (2S)-2-[(E)-C-methyl-N-[(4-phenylbenzoyl)amino]carbonimidoyl]pentanoate.
What is the SMILES notation for ethyl (2S)-2-[(E)-C-methyl-N-[(4-phenylbenzoyl)amino]carbonimidoyl]pentanoate?
The canonical SMILES for ethyl (2S)-2-[(E)-C-methyl-N-[(4-phenylbenzoyl)amino]carbonimidoyl]pentanoate is CCC[C@H](C(=O)OCC)/C(C)=N/NC(=O)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of ethyl (2S)-2-[(E)-C-methyl-N-[(4-phenylbenzoyl)amino]carbonimidoyl]pentanoate?
The InChIKey is MAZZQAAIDPBRKF-NGIIGVMLSA-N. The full InChI is InChI=1S/C22H26N2O3/c1-4-9-20(22(26)27-5-2)16(3)23-24-21(25)19-14-12-18(13-15-19)17-10-7-6-8-11-17/h6-8,10-15,20H,4-5,9H2,1-3H3,(H,24,25)/b23-16+/t20-/m0/s1.
What are the key properties of ethyl (2S)-2-[(E)-C-methyl-N-[(4-phenylbenzoyl)amino]carbonimidoyl]pentanoate?
ethyl (2S)-2-[(E)-C-methyl-N-[(4-phenylbenzoyl)amino]carbonimidoyl]pentanoate has a molecular weight of 366.46 g/mol, XLogP of 4.44, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[(E)-C-methyl-N-[(4-phenylbenzoyl)amino]carbonimidoyl]pentanoate is sourced from PubChem (CID 98075591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).