ethyl 3-[[(2S)-2-(4-methoxyphenyl)sulfanylpropanoyl]amino]propanoate

C15H21NO4S — CID 94809358

IUPACethyl 3-[[(2S)-2-(4-methoxyphenyl)sulfanylpropanoyl]amino]propanoate
SMILESCCOC(=O)CCNC(=O)[C@H](C)Sc1ccc(OC)cc1
InChIInChI=1S/C15H21NO4S/c1-4-20-14(17)9-10-16-15(18)11(2)21-13-7-5-12(19-3)6-8-13/h5-8,11H,4,9-10H2,1-3H3,(H,16,18)/t11-/m0/s1
InChIKeyUPFMVPHUJLKTCU-NSHDSACASA-N
MW311.40 g/mol
LogP2.25
Rot. Bonds8

About ethyl 3-[[(2S)-2-(4-methoxyphenyl)sulfanylpropanoyl]amino]propanoate

ethyl 3-[[(2S)-2-(4-methoxyphenyl)sulfanylpropanoyl]amino]propanoate (PubChem CID 94809358) has the molecular formula C15H21NO4S and a molecular weight of 311.40 g/mol. Its IUPAC name is ethyl 3-[[(2S)-2-(4-methoxyphenyl)sulfanylpropanoyl]amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[[(2S)-2-(4-methoxyphenyl)sulfanylpropanoyl]amino]propanoate
PubChem CID94809358
Molecular FormulaC15H21NO4S
Molecular Weight311.40 g/mol
Exact Mass311.12
IUPAC Nameethyl 3-[[(2S)-2-(4-methoxyphenyl)sulfanylpropanoyl]amino]propanoate
SMILESCCOC(=O)CCNC(=O)[C@H](C)Sc1ccc(OC)cc1
InChIInChI=1S/C15H21NO4S/c1-4-20-14(17)9-10-16-15(18)11(2)21-13-7-5-12(19-3)6-8-13/h5-8,11H,4,9-10H2,1-3H3,(H,16,18)/t11-/m0/s1
InChIKeyUPFMVPHUJLKTCU-NSHDSACASA-N
XLogP2.25
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3-[2-(4-methoxyphenyl)sulfanylpropanoylamino]propanoate
CID 51093901
N-(2-aminoethyl)-2-(4-methoxyphenyl)sulfanylpropanamide
CID 119382103
N-butyl-2-(4-methoxyphenyl)sulfanylpropanamide
CID 43876418
(2S)-2-(4-methoxyphenyl)sulfanyl-N-pentylpropanamide
CID 38016340
2-(4-methoxyphenyl)sulfanyl-N-(3-methylbutyl)propanamide
CID 132760074
(2S)-N-(3-ethoxypropyl)-2-(4-methoxyphenyl)sulfanylpropanamide
CID 28632770
N-(2-amino-2-methylpropyl)-2-(4-methoxyphenyl)sulfanylpropanamide;hydrochloride
CID 119625878
(2R)-N-[2-(4-methoxyphenyl)ethyl]-2-(4-methylphenyl)sulfanylpropanamide
CID 951517
(2R)-2-(4-methoxyphenyl)sulfanyl-N-[2-(4-methylphenyl)sulfanylethyl]propanamide
CID 30400150
methyl 3-[2-(4-bromophenyl)sulfanylpropanoylamino]propanoate
CID 47265301
(2R)-2-(4-methoxyphenyl)sulfanyl-N-[(4-methylphenyl)methyl]propanamide
CID 9063465
(2R)-2-(4-methoxyphenyl)sulfanyl-N-methylpropanamide
CID 30378344

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[(2S)-2-(4-methoxyphenyl)sulfanylpropanoyl]amino]propanoate?
The IUPAC name of ethyl 3-[[(2S)-2-(4-methoxyphenyl)sulfanylpropanoyl]amino]propanoate (CID 94809358) is ethyl 3-[[(2S)-2-(4-methoxyphenyl)sulfanylpropanoyl]amino]propanoate.
What is the SMILES notation for ethyl 3-[[(2S)-2-(4-methoxyphenyl)sulfanylpropanoyl]amino]propanoate?
The canonical SMILES for ethyl 3-[[(2S)-2-(4-methoxyphenyl)sulfanylpropanoyl]amino]propanoate is CCOC(=O)CCNC(=O)[C@H](C)Sc1ccc(OC)cc1.
What is the InChIKey of ethyl 3-[[(2S)-2-(4-methoxyphenyl)sulfanylpropanoyl]amino]propanoate?
The InChIKey is UPFMVPHUJLKTCU-NSHDSACASA-N. The full InChI is InChI=1S/C15H21NO4S/c1-4-20-14(17)9-10-16-15(18)11(2)21-13-7-5-12(19-3)6-8-13/h5-8,11H,4,9-10H2,1-3H3,(H,16,18)/t11-/m0/s1.
What are the key properties of ethyl 3-[[(2S)-2-(4-methoxyphenyl)sulfanylpropanoyl]amino]propanoate?
ethyl 3-[[(2S)-2-(4-methoxyphenyl)sulfanylpropanoyl]amino]propanoate has a molecular weight of 311.40 g/mol, XLogP of 2.25, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[(2S)-2-(4-methoxyphenyl)sulfanylpropanoyl]amino]propanoate is sourced from PubChem (CID 94809358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).