ethyl 3-benzylsulfanyl-2-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]propanoate

C22H27NO4S — CID 57220112

IUPACethyl 3-benzylsulfanyl-2-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]propanoate
SMILESCCOC(=O)C(CSCc1ccccc1)N[C@@H](C)C(=O)OCc1ccccc1
InChIInChI=1S/C22H27NO4S/c1-3-26-22(25)20(16-28-15-19-12-8-5-9-13-19)23-17(2)21(24)27-14-18-10-6-4-7-11-18/h4-13,17,20,23H,3,14-16H2,1-2H3/t17-,20?/m0/s1
InChIKeyNFGNDNRNHXXSOB-DIMJTDRSSA-N
MW401.53 g/mol
LogP3.57
Rot. Bonds11

About ethyl 3-benzylsulfanyl-2-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]propanoate

ethyl 3-benzylsulfanyl-2-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]propanoate (PubChem CID 57220112) has the molecular formula C22H27NO4S and a molecular weight of 401.53 g/mol. Its IUPAC name is ethyl 3-benzylsulfanyl-2-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]propanoate.

Molecular Properties

Compound Nameethyl 3-benzylsulfanyl-2-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]propanoate
PubChem CID57220112
Molecular FormulaC22H27NO4S
Molecular Weight401.53 g/mol
Exact Mass401.17
IUPAC Nameethyl 3-benzylsulfanyl-2-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]propanoate
SMILESCCOC(=O)C(CSCc1ccccc1)N[C@@H](C)C(=O)OCc1ccccc1
InChIInChI=1S/C22H27NO4S/c1-3-26-22(25)20(16-28-15-19-12-8-5-9-13-19)23-17(2)21(24)27-14-18-10-6-4-7-11-18/h4-13,17,20,23H,3,14-16H2,1-2H3/t17-,20?/m0/s1
InChIKeyNFGNDNRNHXXSOB-DIMJTDRSSA-N
XLogP3.57
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.53
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 3-benzylsulfanyl-2-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]propanoate with MolForge

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Related Compounds

(2S)-2-[[(2R)-3-benzylsulfanyl-1-ethoxy-1-oxopropan-2-yl]amino]propanoic acid
CID 70386467
ethyl (2S)-2-[[(2R)-1-oxo-1-phenylmethoxypropan-2-yl]amino]pentanoate
CID 69028409
benzyl (2S)-2-[[(2R)-1-ethoxy-1-oxopropan-2-yl]amino]-4-methylpentanoate
CID 18597312
ethyl (2R)-2-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]-4-phenylbutanoate
CID 13345970
ethyl (2R)-3-benzylsulfanyl-2-(methylamino)propanoate;hydrobromide
CID 86747285
ethyl 2-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]octanoate
CID 14514518
(Z)-but-2-enedioic acid;ethyl (2S)-2-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]pentanoate;propan-2-one
CID 157334965
ethyl 2-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-4-phenylbutanoate
CID 57110707
(2R)-1-[(2S)-2-[[(2R)-3-benzylsulfanyl-1-ethoxy-1-oxopropan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 22841562
benzyl 2-methyl-3-propylsulfanylpropanoate
CID 106483742
ethyl 2-[[(2S)-3-amino-4-benzylsulfanyl-2-hydroxybutanoyl]amino]propanoate
CID 70113667
ethyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 10538700

Frequently Asked Questions

What is the IUPAC name of ethyl 3-benzylsulfanyl-2-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]propanoate?
The IUPAC name of ethyl 3-benzylsulfanyl-2-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]propanoate (CID 57220112) is ethyl 3-benzylsulfanyl-2-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]propanoate.
What is the SMILES notation for ethyl 3-benzylsulfanyl-2-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]propanoate?
The canonical SMILES for ethyl 3-benzylsulfanyl-2-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]propanoate is CCOC(=O)C(CSCc1ccccc1)N[C@@H](C)C(=O)OCc1ccccc1.
What is the InChIKey of ethyl 3-benzylsulfanyl-2-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]propanoate?
The InChIKey is NFGNDNRNHXXSOB-DIMJTDRSSA-N. The full InChI is InChI=1S/C22H27NO4S/c1-3-26-22(25)20(16-28-15-19-12-8-5-9-13-19)23-17(2)21(24)27-14-18-10-6-4-7-11-18/h4-13,17,20,23H,3,14-16H2,1-2H3/t17-,20?/m0/s1.
What are the key properties of ethyl 3-benzylsulfanyl-2-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]propanoate?
ethyl 3-benzylsulfanyl-2-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]propanoate has a molecular weight of 401.53 g/mol, XLogP of 3.57, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-benzylsulfanyl-2-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]propanoate is sourced from PubChem (CID 57220112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).