(2S)-4-methylsulfanyl-2-(oxolane-2-carbonylamino)butanoic acid

C10H17NO4S — CID 61152540

IUPAC(2S)-4-methylsulfanyl-2-(oxolane-2-carbonylamino)butanoic acid
SMILESCSCC[C@H](NC(=O)C1CCCO1)C(=O)O
InChIInChI=1S/C10H17NO4S/c1-16-6-4-7(10(13)14)11-9(12)8-3-2-5-15-8/h7-8H,2-6H2,1H3,(H,11,12)(H,13,14)/t7-,8?/m0/s1
InChIKeyCCOFHLDHKHXIEX-JAMMHHFISA-N
MW247.32 g/mol
LogP0.49
Rot. Bonds6

About (2S)-4-methylsulfanyl-2-(oxolane-2-carbonylamino)butanoic acid

(2S)-4-methylsulfanyl-2-(oxolane-2-carbonylamino)butanoic acid (PubChem CID 61152540) has the molecular formula C10H17NO4S and a molecular weight of 247.32 g/mol. Its IUPAC name is (2S)-4-methylsulfanyl-2-(oxolane-2-carbonylamino)butanoic acid.

Molecular Properties

Compound Name(2S)-4-methylsulfanyl-2-(oxolane-2-carbonylamino)butanoic acid
PubChem CID61152540
Molecular FormulaC10H17NO4S
Molecular Weight247.32 g/mol
Exact Mass247.09
IUPAC Name(2S)-4-methylsulfanyl-2-(oxolane-2-carbonylamino)butanoic acid
SMILESCSCC[C@H](NC(=O)C1CCCO1)C(=O)O
InChIInChI=1S/C10H17NO4S/c1-16-6-4-7(10(13)14)11-9(12)8-3-2-5-15-8/h7-8H,2-6H2,1H3,(H,11,12)(H,13,14)/t7-,8?/m0/s1
InChIKeyCCOFHLDHKHXIEX-JAMMHHFISA-N
XLogP0.49
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(R)-2-((R)-3-Amino-5-ethylsulfanyl-2-hydroxy-pentanoylamino)-propionic acid ethyl ester
CID 44338009
(S)-2-((R)-3-Amino-2-hydroxy-5-methylsulfanyl-pentanoylamino)-propionic acid ethyl ester
CID 15516886
(S)-2-((R)-3-Amino-5-ethylsulfanyl-2-hydroxy-pentanoylamino)-propionic acid ethyl ester
CID 20660272
Glutathione glycylethyl ester
CID 3036127
ethyl (2S)-2-[(2S,3R)-3-amino-2-hydroxy-5-(methylsulfanyl)pentanamido]propanoate
CID 23647751
ethyl (2S)-2-[(2S,3R)-3-amino-5-(ethylsulfanyl)-2-hydroxypentanamido]propanoate
CID 23647752
(S)-2-((R)-3-Amino-2-hydroxy-5-isopropylsulfanyl-pentanoylamino)-propionic acid ethyl ester
CID 44381665
Ethyl 2-[(3-amino-2-hydroxy-5-methylsulfanylpentanoyl)amino]propanoate
CID 9860457
Ethyl 2-[(3-amino-5-ethylsulfanyl-2-hydroxypentanoyl)amino]propanoate
CID 9904150
2-Amino-4-[1-(carboxymethyl-carbamoyl)-2-(2-ethoxycarbonyl-2-oxo-ethylsulfanyl)-ethylcarbamoyl]-butyric acid
CID 10295709
ethyl (2S)-2-[[(3S)-3-amino-2-hydroxy-5-methylsulfanylpentanoyl]amino]propanoate
CID 15516885
(2S)-3-methyl-2-[[(2S)-oxolane-2-carbonyl]amino]butanoic acid
CID 18654162

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methylsulfanyl-2-(oxolane-2-carbonylamino)butanoic acid?
The IUPAC name of (2S)-4-methylsulfanyl-2-(oxolane-2-carbonylamino)butanoic acid (CID 61152540) is (2S)-4-methylsulfanyl-2-(oxolane-2-carbonylamino)butanoic acid.
What is the SMILES notation for (2S)-4-methylsulfanyl-2-(oxolane-2-carbonylamino)butanoic acid?
The canonical SMILES for (2S)-4-methylsulfanyl-2-(oxolane-2-carbonylamino)butanoic acid is CSCC[C@H](NC(=O)C1CCCO1)C(=O)O.
What is the InChIKey of (2S)-4-methylsulfanyl-2-(oxolane-2-carbonylamino)butanoic acid?
The InChIKey is CCOFHLDHKHXIEX-JAMMHHFISA-N. The full InChI is InChI=1S/C10H17NO4S/c1-16-6-4-7(10(13)14)11-9(12)8-3-2-5-15-8/h7-8H,2-6H2,1H3,(H,11,12)(H,13,14)/t7-,8?/m0/s1.
What are the key properties of (2S)-4-methylsulfanyl-2-(oxolane-2-carbonylamino)butanoic acid?
(2S)-4-methylsulfanyl-2-(oxolane-2-carbonylamino)butanoic acid has a molecular weight of 247.32 g/mol, XLogP of 0.49, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methylsulfanyl-2-(oxolane-2-carbonylamino)butanoic acid is sourced from PubChem (CID 61152540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).