ethyl 2-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-4-phenylbutanoate

C17H25NO4 — CID 57110707

IUPACethyl 2-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-4-phenylbutanoate
SMILESCCOC(=O)C(CCc1ccccc1)N[C@@H](C)C(=O)OCC
InChIInChI=1S/C17H25NO4/c1-4-21-16(19)13(3)18-15(17(20)22-5-2)12-11-14-9-7-6-8-10-14/h6-10,13,15,18H,4-5,11-12H2,1-3H3/t13-,15?/m0/s1
InChIKeyOZIXVDFUXMWONN-CFMCSPIPSA-N
MW307.39 g/mol
LogP2.09
Rot. Bonds9

About ethyl 2-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-4-phenylbutanoate

ethyl 2-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-4-phenylbutanoate (PubChem CID 57110707) has the molecular formula C17H25NO4 and a molecular weight of 307.39 g/mol. Its IUPAC name is ethyl 2-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-4-phenylbutanoate.

Molecular Properties

Compound Nameethyl 2-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-4-phenylbutanoate
PubChem CID57110707
Molecular FormulaC17H25NO4
Molecular Weight307.39 g/mol
Exact Mass307.18
IUPAC Nameethyl 2-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-4-phenylbutanoate
SMILESCCOC(=O)C(CCc1ccccc1)N[C@@H](C)C(=O)OCC
InChIInChI=1S/C17H25NO4/c1-4-21-16(19)13(3)18-15(17(20)22-5-2)12-11-14-9-7-6-8-10-14/h6-10,13,15,18H,4-5,11-12H2,1-3H3/t13-,15?/m0/s1
InChIKeyOZIXVDFUXMWONN-CFMCSPIPSA-N
XLogP2.09
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl (2R)-2-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]-4-phenylbutanoate
CID 13345970
ethyl (2S)-2-[[(2R)-1-oxo-1-phenylmethoxypropan-2-yl]amino]pentanoate
CID 69028409
ethyl 2-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]octanoate
CID 14514518
ethyl 2-[[(2S)-1-[(1-methoxy-2-methyl-1-oxopropan-2-yl)amino]-1-oxopropan-2-yl]amino]-4-phenylbutanoate
CID 13389811
ethyl 2-[[1-[[1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-phenylbutanoate
CID 117069150
ethyl (2S)-2-[[(2R)-1-[[(2R)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-phenylbutanoate
CID 124527339
2-[(1-methoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoic acid
CID 22042507
benzyl (2S)-2-[[(2R)-1-ethoxy-1-oxopropan-2-yl]amino]-4-methylpentanoate
CID 18597312
ethyl 4-phenyl-2-(propylamino)butanoate
CID 62880935
(Z)-but-2-enedioic acid;ethyl (2S)-2-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]pentanoate;propan-2-one
CID 157334965
2-[anilino-[(2S)-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]amino]acetic acid
CID 70401707
(2S)-2-[[1-ethoxy-4-(4-ethoxycarbonylphenyl)-1-oxobutan-2-yl]amino]propanoic acid
CID 57189999

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-4-phenylbutanoate?
The IUPAC name of ethyl 2-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-4-phenylbutanoate (CID 57110707) is ethyl 2-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-4-phenylbutanoate.
What is the SMILES notation for ethyl 2-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-4-phenylbutanoate?
The canonical SMILES for ethyl 2-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-4-phenylbutanoate is CCOC(=O)C(CCc1ccccc1)N[C@@H](C)C(=O)OCC.
What is the InChIKey of ethyl 2-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-4-phenylbutanoate?
The InChIKey is OZIXVDFUXMWONN-CFMCSPIPSA-N. The full InChI is InChI=1S/C17H25NO4/c1-4-21-16(19)13(3)18-15(17(20)22-5-2)12-11-14-9-7-6-8-10-14/h6-10,13,15,18H,4-5,11-12H2,1-3H3/t13-,15?/m0/s1.
What are the key properties of ethyl 2-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-4-phenylbutanoate?
ethyl 2-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-4-phenylbutanoate has a molecular weight of 307.39 g/mol, XLogP of 2.09, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-4-phenylbutanoate is sourced from PubChem (CID 57110707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).