N-[(4S)-4-carboxy-4-[methyl(phenylmethoxycarbonyl)amino]butyl]-1-phenylmethanimine oxide

C21H24N2O5 — CID 10894293

IUPACN-[(4S)-4-carboxy-4-[methyl(phenylmethoxycarbonyl)amino]butyl]-1-phenylmethanimine oxide
SMILESCN(C(=O)OCc1ccccc1)[C@@H](CCC/[N+]([O-])=C\c1ccccc1)C(=O)O
InChIInChI=1S/C21H24N2O5/c1-22(21(26)28-16-18-11-6-3-7-12-18)19(20(24)25)13-8-14-23(27)15-17-9-4-2-5-10-17/h2-7,9-12,15,19H,8,13-14,16H2,1H3,(H,24,25)/b23-15+/t19-/m0/s1
InChIKeyJIOKAFNOHUVMOL-CKMDTHJYSA-N
MW384.43 g/mol
LogP3.12
Rot. Bonds9

About N-[(4S)-4-carboxy-4-[methyl(phenylmethoxycarbonyl)amino]butyl]-1-phenylmethanimine oxide

N-[(4S)-4-carboxy-4-[methyl(phenylmethoxycarbonyl)amino]butyl]-1-phenylmethanimine oxide (PubChem CID 10894293) has the molecular formula C21H24N2O5 and a molecular weight of 384.43 g/mol. Its IUPAC name is N-[(4S)-4-carboxy-4-[methyl(phenylmethoxycarbonyl)amino]butyl]-1-phenylmethanimine oxide.

Molecular Properties

Compound NameN-[(4S)-4-carboxy-4-[methyl(phenylmethoxycarbonyl)amino]butyl]-1-phenylmethanimine oxide
PubChem CID10894293
Molecular FormulaC21H24N2O5
Molecular Weight384.43 g/mol
Exact Mass384.17
IUPAC NameN-[(4S)-4-carboxy-4-[methyl(phenylmethoxycarbonyl)amino]butyl]-1-phenylmethanimine oxide
SMILESCN(C(=O)OCc1ccccc1)[C@@H](CCC/[N+]([O-])=C\c1ccccc1)C(=O)O
InChIInChI=1S/C21H24N2O5/c1-22(21(26)28-16-18-11-6-3-7-12-18)19(20(24)25)13-8-14-23(27)15-17-9-4-2-5-10-17/h2-7,9-12,15,19H,8,13-14,16H2,1H3,(H,24,25)/b23-15+/t19-/m0/s1
InChIKeyJIOKAFNOHUVMOL-CKMDTHJYSA-N
XLogP3.12
TPSA92.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 53.12
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'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(4S)-4-carboxy-4-[methyl(phenylmethoxycarbonyl)amino]butyl]-1-phenylmethanimine oxide?
The IUPAC name of N-[(4S)-4-carboxy-4-[methyl(phenylmethoxycarbonyl)amino]butyl]-1-phenylmethanimine oxide (CID 10894293) is N-[(4S)-4-carboxy-4-[methyl(phenylmethoxycarbonyl)amino]butyl]-1-phenylmethanimine oxide.
What is the SMILES notation for N-[(4S)-4-carboxy-4-[methyl(phenylmethoxycarbonyl)amino]butyl]-1-phenylmethanimine oxide?
The canonical SMILES for N-[(4S)-4-carboxy-4-[methyl(phenylmethoxycarbonyl)amino]butyl]-1-phenylmethanimine oxide is CN(C(=O)OCc1ccccc1)[C@@H](CCC/[N+]([O-])=C\c1ccccc1)C(=O)O.
What is the InChIKey of N-[(4S)-4-carboxy-4-[methyl(phenylmethoxycarbonyl)amino]butyl]-1-phenylmethanimine oxide?
The InChIKey is JIOKAFNOHUVMOL-CKMDTHJYSA-N. The full InChI is InChI=1S/C21H24N2O5/c1-22(21(26)28-16-18-11-6-3-7-12-18)19(20(24)25)13-8-14-23(27)15-17-9-4-2-5-10-17/h2-7,9-12,15,19H,8,13-14,16H2,1H3,(H,24,25)/b23-15+/t19-/m0/s1.
What are the key properties of N-[(4S)-4-carboxy-4-[methyl(phenylmethoxycarbonyl)amino]butyl]-1-phenylmethanimine oxide?
N-[(4S)-4-carboxy-4-[methyl(phenylmethoxycarbonyl)amino]butyl]-1-phenylmethanimine oxide has a molecular weight of 384.43 g/mol, XLogP of 3.12, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S)-4-carboxy-4-[methyl(phenylmethoxycarbonyl)amino]butyl]-1-phenylmethanimine oxide is sourced from PubChem (CID 10894293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).