ethyl (2S)-2-[(3-oxo-3-phenylpropyl)amino]propanoate

C14H19NO3 — CID 2069021

IUPACethyl (2S)-2-[(3-oxo-3-phenylpropyl)amino]propanoate
SMILESCCOC(=O)[C@H](C)NCCC(=O)c1ccccc1
InChIInChI=1S/C14H19NO3/c1-3-18-14(17)11(2)15-10-9-13(16)12-7-5-4-6-8-12/h4-8,11,15H,3,9-10H2,1-2H3/t11-/m0/s1
InChIKeyCZWMSEPHRUPCQQ-NSHDSACASA-N
MW249.31 g/mol
LogP1.80
Rot. Bonds7

About ethyl (2S)-2-[(3-oxo-3-phenylpropyl)amino]propanoate

ethyl (2S)-2-[(3-oxo-3-phenylpropyl)amino]propanoate (PubChem CID 2069021) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is ethyl (2S)-2-[(3-oxo-3-phenylpropyl)amino]propanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[(3-oxo-3-phenylpropyl)amino]propanoate
PubChem CID2069021
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Nameethyl (2S)-2-[(3-oxo-3-phenylpropyl)amino]propanoate
SMILESCCOC(=O)[C@H](C)NCCC(=O)c1ccccc1
InChIInChI=1S/C14H19NO3/c1-3-18-14(17)11(2)15-10-9-13(16)12-7-5-4-6-8-12/h4-8,11,15H,3,9-10H2,1-2H3/t11-/m0/s1
InChIKeyCZWMSEPHRUPCQQ-NSHDSACASA-N
XLogP1.80
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(butan-2-ylamino)-1-phenylpropan-1-one
CID 112509787
3-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-phenylpropan-1-one
CID 122190791
methyl (2S)-2-[(3-oxo-3-phenylpropyl)amino]-2-phenylacetate
CID 11770950
ethyl 2-(2-benzoylhydrazinyl)propanoate
CID 19432092
diethyl 2-[(Z)-1-oxo-1-phenylhex-3-en-3-yl]propanedioate
CID 139213913
ethyl 2-(3-phenylprop-2-ynylamino)propanoate
CID 62340198
1-phenylbutan-1-one
CID 10315
ethyl 2-[(2-ethylphenyl)methylamino]propanoate
CID 62391416
O-ethyl 5-oxo-5-phenylpentanethioate
CID 142771303
ethyl (2S,3R)-3-benzamido-2-methylbutanoate
CID 162414540
1-phenylbutan-1-one;hydrobromide
CID 139638507
CID 6332799
CID 6332799

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[(3-oxo-3-phenylpropyl)amino]propanoate?
The IUPAC name of ethyl (2S)-2-[(3-oxo-3-phenylpropyl)amino]propanoate (CID 2069021) is ethyl (2S)-2-[(3-oxo-3-phenylpropyl)amino]propanoate.
What is the SMILES notation for ethyl (2S)-2-[(3-oxo-3-phenylpropyl)amino]propanoate?
The canonical SMILES for ethyl (2S)-2-[(3-oxo-3-phenylpropyl)amino]propanoate is CCOC(=O)[C@H](C)NCCC(=O)c1ccccc1.
What is the InChIKey of ethyl (2S)-2-[(3-oxo-3-phenylpropyl)amino]propanoate?
The InChIKey is CZWMSEPHRUPCQQ-NSHDSACASA-N. The full InChI is InChI=1S/C14H19NO3/c1-3-18-14(17)11(2)15-10-9-13(16)12-7-5-4-6-8-12/h4-8,11,15H,3,9-10H2,1-2H3/t11-/m0/s1.
What are the key properties of ethyl (2S)-2-[(3-oxo-3-phenylpropyl)amino]propanoate?
ethyl (2S)-2-[(3-oxo-3-phenylpropyl)amino]propanoate has a molecular weight of 249.31 g/mol, XLogP of 1.80, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[(3-oxo-3-phenylpropyl)amino]propanoate is sourced from PubChem (CID 2069021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).