[(1S,2R)-1-phenyl-2-(phenylmethoxycarbonylamino)propyl] 3-ethoxy-3-iminopropanoate

C22H26N2O5 — CID 57056570

IUPAC[(1S,2R)-1-phenyl-2-(phenylmethoxycarbonylamino)propyl] 3-ethoxy-3-iminopropanoate
SMILES[H]/N=C(/CC(=O)O[C@@H](c1ccccc1)[C@@H](C)NC(=O)OCc1ccccc1)OCC
InChIInChI=1S/C22H26N2O5/c1-3-27-19(23)14-20(25)29-21(18-12-8-5-9-13-18)16(2)24-22(26)28-15-17-10-6-4-7-11-17/h4-13,16,21,23H,3,14-15H2,1-2H3,(H,24,26)/b23-19-/t16-,21-/m1/s1
InChIKeyDQELMOMTRUQSMZ-CJWFJJABSA-N
MW398.46 g/mol
LogP3.99
Rot. Bonds9

About [(1S,2R)-1-phenyl-2-(phenylmethoxycarbonylamino)propyl] 3-ethoxy-3-iminopropanoate

[(1S,2R)-1-phenyl-2-(phenylmethoxycarbonylamino)propyl] 3-ethoxy-3-iminopropanoate (PubChem CID 57056570) has the molecular formula C22H26N2O5 and a molecular weight of 398.46 g/mol. Its IUPAC name is [(1S,2R)-1-phenyl-2-(phenylmethoxycarbonylamino)propyl] 3-ethoxy-3-iminopropanoate.

Molecular Properties

Compound Name[(1S,2R)-1-phenyl-2-(phenylmethoxycarbonylamino)propyl] 3-ethoxy-3-iminopropanoate
PubChem CID57056570
Molecular FormulaC22H26N2O5
Molecular Weight398.46 g/mol
Exact Mass398.18
IUPAC Name[(1S,2R)-1-phenyl-2-(phenylmethoxycarbonylamino)propyl] 3-ethoxy-3-iminopropanoate
SMILES[H]/N=C(/CC(=O)O[C@@H](c1ccccc1)[C@@H](C)NC(=O)OCc1ccccc1)OCC
InChIInChI=1S/C22H26N2O5/c1-3-27-19(23)14-20(25)29-21(18-12-8-5-9-13-18)16(2)24-22(26)28-15-17-10-6-4-7-11-17/h4-13,16,21,23H,3,14-15H2,1-2H3,(H,24,26)/b23-19-/t16-,21-/m1/s1
InChIKeyDQELMOMTRUQSMZ-CJWFJJABSA-N
XLogP3.99
TPSA97.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

ethyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 10538700
benzyl 2-[(2-ethoxy-2-iminoethyl)amino]acetate
CID 170231683
benzyl N-(3-methylbutan-2-yl)carbamate;ethane
CID 145481818
ethyl 3-oxo-4-(phenylmethoxycarbonylamino)pentanoate
CID 68727772
ethyl 2-chloro-2-(phenylmethoxycarbonylamino)acetate
CID 14991414
ethyl 4-[4-ethoxy-3,4-dioxo-1-phenyl-2-(phenylmethoxycarbonylamino)butoxy]-2-oxo-4-phenyl-3-(phenylmethoxycarbonylamino)butanoate
CID 67665243
ethyl (3S)-4-methyl-3-(phenylmethoxycarbonylamino)pentanoate
CID 54226118
ethyl 2-(phenylmethoxycarbonylamino)-3-phenylsulfanylpropanoate
CID 57360885
benzyl N-[(2S)-1-oxo-1-(1-phenylethylamino)propan-2-yl]carbamate
CID 18108336
ethyl (2S,3R)-2-hydroxy-3-phenyl-3-(phenylmethoxycarbonylamino)propanoate
CID 139832996
triphenyl-[(1S)-1-(phenylmethoxycarbonylamino)ethyl]phosphanium
CID 57338291
benzyl N-(3-oxobutan-2-yl)carbamate
CID 18726564

Frequently Asked Questions

What is the IUPAC name of [(1S,2R)-1-phenyl-2-(phenylmethoxycarbonylamino)propyl] 3-ethoxy-3-iminopropanoate?
The IUPAC name of [(1S,2R)-1-phenyl-2-(phenylmethoxycarbonylamino)propyl] 3-ethoxy-3-iminopropanoate (CID 57056570) is [(1S,2R)-1-phenyl-2-(phenylmethoxycarbonylamino)propyl] 3-ethoxy-3-iminopropanoate.
What is the SMILES notation for [(1S,2R)-1-phenyl-2-(phenylmethoxycarbonylamino)propyl] 3-ethoxy-3-iminopropanoate?
The canonical SMILES for [(1S,2R)-1-phenyl-2-(phenylmethoxycarbonylamino)propyl] 3-ethoxy-3-iminopropanoate is [H]/N=C(/CC(=O)O[C@@H](c1ccccc1)[C@@H](C)NC(=O)OCc1ccccc1)OCC.
What is the InChIKey of [(1S,2R)-1-phenyl-2-(phenylmethoxycarbonylamino)propyl] 3-ethoxy-3-iminopropanoate?
The InChIKey is DQELMOMTRUQSMZ-CJWFJJABSA-N. The full InChI is InChI=1S/C22H26N2O5/c1-3-27-19(23)14-20(25)29-21(18-12-8-5-9-13-18)16(2)24-22(26)28-15-17-10-6-4-7-11-17/h4-13,16,21,23H,3,14-15H2,1-2H3,(H,24,26)/b23-19-/t16-,21-/m1/s1.
What are the key properties of [(1S,2R)-1-phenyl-2-(phenylmethoxycarbonylamino)propyl] 3-ethoxy-3-iminopropanoate?
[(1S,2R)-1-phenyl-2-(phenylmethoxycarbonylamino)propyl] 3-ethoxy-3-iminopropanoate has a molecular weight of 398.46 g/mol, XLogP of 3.99, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R)-1-phenyl-2-(phenylmethoxycarbonylamino)propyl] 3-ethoxy-3-iminopropanoate is sourced from PubChem (CID 57056570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).