(2S)-4-ethylsulfanyl-2-(methylamino)butanoic acid;sulfane;hydrochloride

C7H18ClNO2S2 — CID 173356082

IUPAC(2S)-4-ethylsulfanyl-2-(methylamino)butanoic acid;sulfane;hydrochloride
SMILESCCSCC[C@H](NC)C(=O)O.Cl.S
InChIInChI=1S/C7H15NO2S.ClH.H2S/c1-3-11-5-4-6(8-2)7(9)10;;/h6,8H,3-5H2,1-2H3,(H,9,10);1H;1H2/t6-;;/m0../s1
InChIKeyNELWKUWPMKZDHR-ILKKLZGPSA-N
MW247.81 g/mol
LogP1.34
Rot. Bonds6

About (2S)-4-ethylsulfanyl-2-(methylamino)butanoic acid;sulfane;hydrochloride

(2S)-4-ethylsulfanyl-2-(methylamino)butanoic acid;sulfane;hydrochloride (PubChem CID 173356082) has the molecular formula C7H18ClNO2S2 and a molecular weight of 247.81 g/mol. Its IUPAC name is (2S)-4-ethylsulfanyl-2-(methylamino)butanoic acid;sulfane;hydrochloride.

Molecular Properties

Compound Name(2S)-4-ethylsulfanyl-2-(methylamino)butanoic acid;sulfane;hydrochloride
PubChem CID173356082
Molecular FormulaC7H18ClNO2S2
Molecular Weight247.81 g/mol
Exact Mass247.05
IUPAC Name(2S)-4-ethylsulfanyl-2-(methylamino)butanoic acid;sulfane;hydrochloride
SMILESCCSCC[C@H](NC)C(=O)O.Cl.S
InChIInChI=1S/C7H15NO2S.ClH.H2S/c1-3-11-5-4-6(8-2)7(9)10;;/h6,8H,3-5H2,1-2H3,(H,9,10);1H;1H2/t6-;;/m0../s1
InChIKeyNELWKUWPMKZDHR-ILKKLZGPSA-N
XLogP1.34
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.81
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-(chloroamino)-4-ethylsulfanylbutanoic acid
CID 150236814
2-acetamido-4-ethylsulfanylbutanoic acid
CID 2724725
2-(methylamino)-4-(2-methylbutylsulfanyl)butanoic acid
CID 107756090
(2S)-2-(methylamino)-4-methylsulfanylbutanoic acid
CID 6451891
4-ethylsulfanyl-2-(2-hydroxypropanoylamino)butanoic acid
CID 87754677
2-(2-ethylsulfanylethyl)propanedioic acid
CID 87754532
(2R)-2-(methylamino)pentanoic acid
CID 15677248
2-(cyclohexylamino)-4-ethylsulfanylbutanoic acid
CID 116504388
(2R)-2-(4-ethylsulfanylbutan-2-ylcarbamoylamino)-4-methylsulfanylbutanoic acid
CID 104910637
(2S)-2-[[(2S)-2-amino-4-ethylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoic acid
CID 153320606
(2S)-2-(methylamino)pentanoic acid;molecular hydrogen;propane
CID 169240700
4-ethylsulfanyl-2-[(4-phenylbenzoyl)amino]butanoic acid
CID 108766780

Frequently Asked Questions

What is the IUPAC name of (2S)-4-ethylsulfanyl-2-(methylamino)butanoic acid;sulfane;hydrochloride?
The IUPAC name of (2S)-4-ethylsulfanyl-2-(methylamino)butanoic acid;sulfane;hydrochloride (CID 173356082) is (2S)-4-ethylsulfanyl-2-(methylamino)butanoic acid;sulfane;hydrochloride.
What is the SMILES notation for (2S)-4-ethylsulfanyl-2-(methylamino)butanoic acid;sulfane;hydrochloride?
The canonical SMILES for (2S)-4-ethylsulfanyl-2-(methylamino)butanoic acid;sulfane;hydrochloride is CCSCC[C@H](NC)C(=O)O.Cl.S.
What is the InChIKey of (2S)-4-ethylsulfanyl-2-(methylamino)butanoic acid;sulfane;hydrochloride?
The InChIKey is NELWKUWPMKZDHR-ILKKLZGPSA-N. The full InChI is InChI=1S/C7H15NO2S.ClH.H2S/c1-3-11-5-4-6(8-2)7(9)10;;/h6,8H,3-5H2,1-2H3,(H,9,10);1H;1H2/t6-;;/m0../s1.
What are the key properties of (2S)-4-ethylsulfanyl-2-(methylamino)butanoic acid;sulfane;hydrochloride?
(2S)-4-ethylsulfanyl-2-(methylamino)butanoic acid;sulfane;hydrochloride has a molecular weight of 247.81 g/mol, XLogP of 1.34, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-ethylsulfanyl-2-(methylamino)butanoic acid;sulfane;hydrochloride is sourced from PubChem (CID 173356082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).