3-(1,2-diphenylethoxy)-3-oxo-2-(phenylmethoxycarbonylamino)propanoic acid

C25H23NO6 — CID 70444197

IUPAC3-(1,2-diphenylethoxy)-3-oxo-2-(phenylmethoxycarbonylamino)propanoic acid
SMILESO=C(NC(C(=O)O)C(=O)OC(Cc1ccccc1)c1ccccc1)OCc1ccccc1
InChIInChI=1S/C25H23NO6/c27-23(28)22(26-25(30)31-17-19-12-6-2-7-13-19)24(29)32-21(20-14-8-3-9-15-20)16-18-10-4-1-5-11-18/h1-15,21-22H,16-17H2,(H,26,30)(H,27,28)
InChIKeyOHZWYCZQLFYLAG-UHFFFAOYSA-N
MW433.46 g/mol
LogP3.89
Rot. Bonds9

About 3-(1,2-diphenylethoxy)-3-oxo-2-(phenylmethoxycarbonylamino)propanoic acid

3-(1,2-diphenylethoxy)-3-oxo-2-(phenylmethoxycarbonylamino)propanoic acid (PubChem CID 70444197) has the molecular formula C25H23NO6 and a molecular weight of 433.46 g/mol. Its IUPAC name is 3-(1,2-diphenylethoxy)-3-oxo-2-(phenylmethoxycarbonylamino)propanoic acid.

Molecular Properties

Compound Name3-(1,2-diphenylethoxy)-3-oxo-2-(phenylmethoxycarbonylamino)propanoic acid
PubChem CID70444197
Molecular FormulaC25H23NO6
Molecular Weight433.46 g/mol
Exact Mass433.15
IUPAC Name3-(1,2-diphenylethoxy)-3-oxo-2-(phenylmethoxycarbonylamino)propanoic acid
SMILESO=C(NC(C(=O)O)C(=O)OC(Cc1ccccc1)c1ccccc1)OCc1ccccc1
InChIInChI=1S/C25H23NO6/c27-23(28)22(26-25(30)31-17-19-12-6-2-7-13-19)24(29)32-21(20-14-8-3-9-15-20)16-18-10-4-1-5-11-18/h1-15,21-22H,16-17H2,(H,26,30)(H,27,28)
InChIKeyOHZWYCZQLFYLAG-UHFFFAOYSA-N
XLogP3.89
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.46
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

dibenzyl 2-(phenylmethoxycarbonylamino)propanedioate
CID 10873729
(2S)-2-phenyl-2-(phenylmethoxycarbonylamino)acetic acid
CID 819214
(2S)-2-iodo-2-(phenylmethoxycarbonylamino)acetic acid
CID 126547050
benzyl N-[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamate;hydrochloride
CID 159595061
benzyl 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 4283517
benzyl N-[(1R)-1-fluoro-2-phenylethyl]carbamate
CID 11346335
benzyl N-[1-phenyl-3-(trifluoromethylsulfanyl)propan-2-yl]carbamate
CID 75529808
(2R,3S)-2-hydroxy-3-phenyl-3-(phenylmethoxycarbonylamino)propanoic acid
CID 15839659
(2S,3R)-2-amino-3-phenyl-3-(phenylmethoxycarbonylamino)propanoic acid
CID 25136290
(2S,3R)-2-hydroxy-4-phenyl-3-(phenylmethoxycarbonylamino)butanoic acid
CID 11067450
(2S,3S)-3-hydroxy-3-phenyl-2-(phenylmethoxycarbonylamino)propanoic acid
CID 101062090
(2S)-3-oxo-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoic acid
CID 102188750

Frequently Asked Questions

What is the IUPAC name of 3-(1,2-diphenylethoxy)-3-oxo-2-(phenylmethoxycarbonylamino)propanoic acid?
The IUPAC name of 3-(1,2-diphenylethoxy)-3-oxo-2-(phenylmethoxycarbonylamino)propanoic acid (CID 70444197) is 3-(1,2-diphenylethoxy)-3-oxo-2-(phenylmethoxycarbonylamino)propanoic acid.
What is the SMILES notation for 3-(1,2-diphenylethoxy)-3-oxo-2-(phenylmethoxycarbonylamino)propanoic acid?
The canonical SMILES for 3-(1,2-diphenylethoxy)-3-oxo-2-(phenylmethoxycarbonylamino)propanoic acid is O=C(NC(C(=O)O)C(=O)OC(Cc1ccccc1)c1ccccc1)OCc1ccccc1.
What is the InChIKey of 3-(1,2-diphenylethoxy)-3-oxo-2-(phenylmethoxycarbonylamino)propanoic acid?
The InChIKey is OHZWYCZQLFYLAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23NO6/c27-23(28)22(26-25(30)31-17-19-12-6-2-7-13-19)24(29)32-21(20-14-8-3-9-15-20)16-18-10-4-1-5-11-18/h1-15,21-22H,16-17H2,(H,26,30)(H,27,28).
What are the key properties of 3-(1,2-diphenylethoxy)-3-oxo-2-(phenylmethoxycarbonylamino)propanoic acid?
3-(1,2-diphenylethoxy)-3-oxo-2-(phenylmethoxycarbonylamino)propanoic acid has a molecular weight of 433.46 g/mol, XLogP of 3.89, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,2-diphenylethoxy)-3-oxo-2-(phenylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 70444197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).