ethyl (2R)-2-[[(1R,2S)-2,3-diethoxy-3-oxo-1-phenylpropyl]amino]-3-methylbutanoate

C20H31NO5 — CID 44604858

IUPACethyl (2R)-2-[[(1R,2S)-2,3-diethoxy-3-oxo-1-phenylpropyl]amino]-3-methylbutanoate
SMILESCCOC(=O)[C@@H](OCC)[C@H](N[C@@H](C(=O)OCC)C(C)C)c1ccccc1
InChIInChI=1S/C20H31NO5/c1-6-24-18(20(23)26-8-3)17(15-12-10-9-11-13-15)21-16(14(4)5)19(22)25-7-2/h9-14,16-18,21H,6-8H2,1-5H3/t16-,17-,18+/m1/s1
InChIKeyFJBAZSYDFHSVPX-KURKYZTESA-N
MW365.47 g/mol
LogP2.87
Rot. Bonds11

About ethyl (2R)-2-[[(1R,2S)-2,3-diethoxy-3-oxo-1-phenylpropyl]amino]-3-methylbutanoate

ethyl (2R)-2-[[(1R,2S)-2,3-diethoxy-3-oxo-1-phenylpropyl]amino]-3-methylbutanoate (PubChem CID 44604858) has the molecular formula C20H31NO5 and a molecular weight of 365.47 g/mol. Its IUPAC name is ethyl (2R)-2-[[(1R,2S)-2,3-diethoxy-3-oxo-1-phenylpropyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Nameethyl (2R)-2-[[(1R,2S)-2,3-diethoxy-3-oxo-1-phenylpropyl]amino]-3-methylbutanoate
PubChem CID44604858
Molecular FormulaC20H31NO5
Molecular Weight365.47 g/mol
Exact Mass365.22
IUPAC Nameethyl (2R)-2-[[(1R,2S)-2,3-diethoxy-3-oxo-1-phenylpropyl]amino]-3-methylbutanoate
SMILESCCOC(=O)[C@@H](OCC)[C@H](N[C@@H](C(=O)OCC)C(C)C)c1ccccc1
InChIInChI=1S/C20H31NO5/c1-6-24-18(20(23)26-8-3)17(15-12-10-9-11-13-15)21-16(14(4)5)19(22)25-7-2/h9-14,16-18,21H,6-8H2,1-5H3/t16-,17-,18+/m1/s1
InChIKeyFJBAZSYDFHSVPX-KURKYZTESA-N
XLogP2.87
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.47
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl (2R)-2-[[(1R,2S)-2,3-diethoxy-3-oxo-1-phenylpropyl]amino]-3-methylbutanoate with MolForge

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Related Compounds

ethyl (2S,3R)-2,3-diethoxy-3-phenylpropanoate
CID 91748652
methyl (2S)-3-methyl-2-[[(1S)-2-methyl-1-phenylpropyl]amino]butanoate
CID 93043992
ethyl (2S,3S)-3-acetamido-2-methyl-3-phenylpropanoate
CID 70863317
ethyl (2R,3R)-3-hydroxy-2-methyl-3-phenylpropanoate
CID 10013279
ethyl (2R,3R)-3-(benzylamino)-2-methyl-3-phenylpropanoate
CID 100975099
ethyl (2S)-2-phenylpropanoate
CID 7204861
ethyl 3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 15061670
ethyl (2R,3S)-3-amino-2-methyl-3-phenylpropanoate
CID 142202479
methyl (2S)-3-methyl-2-(1-phenylethylamino)butanoate
CID 43386362
ethyl (2R,3R)-2-fluoro-3-phenylbutanoate
CID 102075316
ethyl (2R,3S)-2-fluoro-3-phenylbutanoate
CID 102075314
ethyl (2S)-2-[[(1S)-1-phenylethyl]amino]butanoate
CID 101344394

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-[[(1R,2S)-2,3-diethoxy-3-oxo-1-phenylpropyl]amino]-3-methylbutanoate?
The IUPAC name of ethyl (2R)-2-[[(1R,2S)-2,3-diethoxy-3-oxo-1-phenylpropyl]amino]-3-methylbutanoate (CID 44604858) is ethyl (2R)-2-[[(1R,2S)-2,3-diethoxy-3-oxo-1-phenylpropyl]amino]-3-methylbutanoate.
What is the SMILES notation for ethyl (2R)-2-[[(1R,2S)-2,3-diethoxy-3-oxo-1-phenylpropyl]amino]-3-methylbutanoate?
The canonical SMILES for ethyl (2R)-2-[[(1R,2S)-2,3-diethoxy-3-oxo-1-phenylpropyl]amino]-3-methylbutanoate is CCOC(=O)[C@@H](OCC)[C@H](N[C@@H](C(=O)OCC)C(C)C)c1ccccc1.
What is the InChIKey of ethyl (2R)-2-[[(1R,2S)-2,3-diethoxy-3-oxo-1-phenylpropyl]amino]-3-methylbutanoate?
The InChIKey is FJBAZSYDFHSVPX-KURKYZTESA-N. The full InChI is InChI=1S/C20H31NO5/c1-6-24-18(20(23)26-8-3)17(15-12-10-9-11-13-15)21-16(14(4)5)19(22)25-7-2/h9-14,16-18,21H,6-8H2,1-5H3/t16-,17-,18+/m1/s1.
What are the key properties of ethyl (2R)-2-[[(1R,2S)-2,3-diethoxy-3-oxo-1-phenylpropyl]amino]-3-methylbutanoate?
ethyl (2R)-2-[[(1R,2S)-2,3-diethoxy-3-oxo-1-phenylpropyl]amino]-3-methylbutanoate has a molecular weight of 365.47 g/mol, XLogP of 2.87, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-[[(1R,2S)-2,3-diethoxy-3-oxo-1-phenylpropyl]amino]-3-methylbutanoate is sourced from PubChem (CID 44604858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).