ethyl (2S)-2-[[(1S)-1-phenylethyl]amino]butanoate

C14H21NO2 — CID 101344394

IUPACethyl (2S)-2-[[(1S)-1-phenylethyl]amino]butanoate
SMILESCCOC(=O)[C@H](CC)N[C@@H](C)c1ccccc1
InChIInChI=1S/C14H21NO2/c1-4-13(14(16)17-5-2)15-11(3)12-9-7-6-8-10-12/h6-11,13,15H,4-5H2,1-3H3/t11-,13-/m0/s1
InChIKeyWKNLQYLOIOFKRP-AAEUAGOBSA-N
MW235.33 g/mol
LogP2.68
Rot. Bonds6

About ethyl (2S)-2-[[(1S)-1-phenylethyl]amino]butanoate

ethyl (2S)-2-[[(1S)-1-phenylethyl]amino]butanoate (PubChem CID 101344394) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is ethyl (2S)-2-[[(1S)-1-phenylethyl]amino]butanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[[(1S)-1-phenylethyl]amino]butanoate
PubChem CID101344394
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC Nameethyl (2S)-2-[[(1S)-1-phenylethyl]amino]butanoate
SMILESCCOC(=O)[C@H](CC)N[C@@H](C)c1ccccc1
InChIInChI=1S/C14H21NO2/c1-4-13(14(16)17-5-2)15-11(3)12-9-7-6-8-10-12/h6-11,13,15H,4-5H2,1-3H3/t11-,13-/m0/s1
InChIKeyWKNLQYLOIOFKRP-AAEUAGOBSA-N
XLogP2.68
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl (2S)-2-(benzhydrylamino)butanoate
CID 102386822
ethyl 2-[1-(4-bromophenyl)ethylamino]butanoate
CID 64669154
2-(1-phenylethylamino)butanamide
CID 62899453
ethyl 3-(4-hydroxyphenyl)-2-(1-phenylethylamino)propanoate
CID 18692564
ethyl (2R)-2-[[(1R)-1-(4-cyanophenyl)ethyl]amino]butanoate
CID 66652843
ethyl (2S)-2-phenylpropanoate
CID 7204861
ethyl (2R,3R)-3-[[(1R)-1-phenylethyl]amino]-2-phenylselanylbutanoate
CID 101397119
ethyl 3-phenyl-3-(1-phenylethylamino)propanoate
CID 76738630
ethyl 2-[1-(5-methylthiophen-2-yl)ethylamino]butanoate
CID 64668783
ethyl (2S)-2-[[(1R)-1-phenylethyl]carbamoylamino]propanoate
CID 10084171
ethyl 2-amino-3-oxo-3-[[(1R)-1-phenylethyl]amino]propanoate
CID 104877608
3-methoxy-2-(1-phenylethylamino)propanamide
CID 115774804

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[[(1S)-1-phenylethyl]amino]butanoate?
The IUPAC name of ethyl (2S)-2-[[(1S)-1-phenylethyl]amino]butanoate (CID 101344394) is ethyl (2S)-2-[[(1S)-1-phenylethyl]amino]butanoate.
What is the SMILES notation for ethyl (2S)-2-[[(1S)-1-phenylethyl]amino]butanoate?
The canonical SMILES for ethyl (2S)-2-[[(1S)-1-phenylethyl]amino]butanoate is CCOC(=O)[C@H](CC)N[C@@H](C)c1ccccc1.
What is the InChIKey of ethyl (2S)-2-[[(1S)-1-phenylethyl]amino]butanoate?
The InChIKey is WKNLQYLOIOFKRP-AAEUAGOBSA-N. The full InChI is InChI=1S/C14H21NO2/c1-4-13(14(16)17-5-2)15-11(3)12-9-7-6-8-10-12/h6-11,13,15H,4-5H2,1-3H3/t11-,13-/m0/s1.
What are the key properties of ethyl (2S)-2-[[(1S)-1-phenylethyl]amino]butanoate?
ethyl (2S)-2-[[(1S)-1-phenylethyl]amino]butanoate has a molecular weight of 235.33 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[[(1S)-1-phenylethyl]amino]butanoate is sourced from PubChem (CID 101344394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).