4-methylsulfanyl-2-(3-phenylprop-2-enylamino)butanoic acid;hydrochloride

C14H20ClNO2S — CID 171155109

IUPAC4-methylsulfanyl-2-(3-phenylprop-2-enylamino)butanoic acid;hydrochloride
SMILESCSCCC(NCC=Cc1ccccc1)C(=O)O.Cl
InChIInChI=1S/C14H19NO2S.ClH/c1-18-11-9-13(14(16)17)15-10-5-8-12-6-3-2-4-7-12;/h2-8,13,15H,9-11H2,1H3,(H,16,17);1H
InChIKeyAXBSJZZOJOXATC-UHFFFAOYSA-N
MW301.84 g/mol
LogP2.92
Rot. Bonds8

About 4-methylsulfanyl-2-(3-phenylprop-2-enylamino)butanoic acid;hydrochloride

4-methylsulfanyl-2-(3-phenylprop-2-enylamino)butanoic acid;hydrochloride (PubChem CID 171155109) has the molecular formula C14H20ClNO2S and a molecular weight of 301.84 g/mol. Its IUPAC name is 4-methylsulfanyl-2-(3-phenylprop-2-enylamino)butanoic acid;hydrochloride.

Molecular Properties

Compound Name4-methylsulfanyl-2-(3-phenylprop-2-enylamino)butanoic acid;hydrochloride
PubChem CID171155109
Molecular FormulaC14H20ClNO2S
Molecular Weight301.84 g/mol
Exact Mass301.09
IUPAC Name4-methylsulfanyl-2-(3-phenylprop-2-enylamino)butanoic acid;hydrochloride
SMILESCSCCC(NCC=Cc1ccccc1)C(=O)O.Cl
InChIInChI=1S/C14H19NO2S.ClH/c1-18-11-9-13(14(16)17)15-10-5-8-12-6-3-2-4-7-12;/h2-8,13,15H,9-11H2,1H3,(H,16,17);1H
InChIKeyAXBSJZZOJOXATC-UHFFFAOYSA-N
XLogP2.92
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.84
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-methylsulfanyl-2-[[2-[[(E)-3-phenylprop-2-enyl]amino]acetyl]amino]butanoic acid
CID 67610259
3-methyl-2-[[(E)-3-phenylprop-2-enyl]amino]butanoic acid;hydrochloride
CID 51051827
(2S)-4-methylsulfanyl-2-(phenacylamino)butanoic acid
CID 22811813
(2R)-4-methylsulfanyl-2-[[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]amino]butanoic acid
CID 126454167
3-methyl-2-(3-phenylprop-2-enylamino)butanoic acid
CID 71827506
3-phenyl-N-propan-2-ylprop-2-en-1-amine
CID 54218883
N-methyl-2-(3-phenylprop-2-enylamino)propanamide
CID 76940370
methyl 2-(3-phenylprop-2-enylamino)propanoate
CID 78989064
(2S)-2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid
CID 92923334
[(E)-3-phenylprop-2-enyl] (2R)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 7939776
(2S)-2-(hydroxymethylamino)-4-methylsulfanylbutanoic acid;zinc
CID 174699111
(2S)-2-(2-methylanilino)-4-methylsulfanylbutanoic acid
CID 67365262

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanyl-2-(3-phenylprop-2-enylamino)butanoic acid;hydrochloride?
The IUPAC name of 4-methylsulfanyl-2-(3-phenylprop-2-enylamino)butanoic acid;hydrochloride (CID 171155109) is 4-methylsulfanyl-2-(3-phenylprop-2-enylamino)butanoic acid;hydrochloride.
What is the SMILES notation for 4-methylsulfanyl-2-(3-phenylprop-2-enylamino)butanoic acid;hydrochloride?
The canonical SMILES for 4-methylsulfanyl-2-(3-phenylprop-2-enylamino)butanoic acid;hydrochloride is CSCCC(NCC=Cc1ccccc1)C(=O)O.Cl.
What is the InChIKey of 4-methylsulfanyl-2-(3-phenylprop-2-enylamino)butanoic acid;hydrochloride?
The InChIKey is AXBSJZZOJOXATC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2S.ClH/c1-18-11-9-13(14(16)17)15-10-5-8-12-6-3-2-4-7-12;/h2-8,13,15H,9-11H2,1H3,(H,16,17);1H.
What are the key properties of 4-methylsulfanyl-2-(3-phenylprop-2-enylamino)butanoic acid;hydrochloride?
4-methylsulfanyl-2-(3-phenylprop-2-enylamino)butanoic acid;hydrochloride has a molecular weight of 301.84 g/mol, XLogP of 2.92, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanyl-2-(3-phenylprop-2-enylamino)butanoic acid;hydrochloride is sourced from PubChem (CID 171155109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).