(2S)-2-amino-3-methyl-3-(thiophen-3-ylmethylsulfanyl)butanoic acid

C10H15NO2S2 — CID 106443253

IUPAC(2S)-2-amino-3-methyl-3-(thiophen-3-ylmethylsulfanyl)butanoic acid
SMILESCC(C)(SCc1ccsc1)[C@@H](N)C(=O)O
InChIInChI=1S/C10H15NO2S2/c1-10(2,8(11)9(12)13)15-6-7-3-4-14-5-7/h3-5,8H,6,11H2,1-2H3,(H,12,13)/t8-/m0/s1
InChIKeyYQFNFNBZRZEIMZ-QMMMGPOBSA-N
MW245.37 g/mol
LogP2.17
Rot. Bonds5

About (2S)-2-amino-3-methyl-3-(thiophen-3-ylmethylsulfanyl)butanoic acid

(2S)-2-amino-3-methyl-3-(thiophen-3-ylmethylsulfanyl)butanoic acid (PubChem CID 106443253) has the molecular formula C10H15NO2S2 and a molecular weight of 245.37 g/mol. Its IUPAC name is (2S)-2-amino-3-methyl-3-(thiophen-3-ylmethylsulfanyl)butanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-methyl-3-(thiophen-3-ylmethylsulfanyl)butanoic acid
PubChem CID106443253
Molecular FormulaC10H15NO2S2
Molecular Weight245.37 g/mol
Exact Mass245.05
IUPAC Name(2S)-2-amino-3-methyl-3-(thiophen-3-ylmethylsulfanyl)butanoic acid
SMILESCC(C)(SCc1ccsc1)[C@@H](N)C(=O)O
InChIInChI=1S/C10H15NO2S2/c1-10(2,8(11)9(12)13)15-6-7-3-4-14-5-7/h3-5,8H,6,11H2,1-2H3,(H,12,13)/t8-/m0/s1
InChIKeyYQFNFNBZRZEIMZ-QMMMGPOBSA-N
XLogP2.17
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.37
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-amino-3-benzylsulfanyl-3-methylbutanoic acid
CID 3246108
(2S)-2-amino-3-[(4-bromophenyl)methylsulfanyl]-3-methylbutanoic acid
CID 106443175
(2S)-2-amino-3-[(4-bromothiophen-2-yl)methylsulfanyl]-3-methylbutanoic acid
CID 106443373
(2S)-2-amino-3-methyl-3-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]butanoic acid
CID 106443200
(2R)-2-amino-3-methyl-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]butanoic acid
CID 106442601
ethyl (2R)-2-amino-3-(thiophen-3-ylmethylsulfanyl)propanoate;hydrochloride
CID 70050788
(2R)-2-amino-3-(furan-2-ylmethylsulfanyl)-3-methylbutanoic acid
CID 106442450
(2S)-2-amino-3-[(2-cyano-4-pyridinyl)methylsulfanyl]-3-methylbutanoic acid
CID 114189359
S-(thiophen-3-ylmethyl) ethanethioate
CID 54410946
(2S,3S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-thiophen-3-ylbutanoic acid
CID 95476060
(2S)-2-amino-3-[(4-cyano-3-methoxyphenyl)methylsulfanyl]-3-methylbutanoic acid
CID 106443476
2-amino-4-thiophen-3-ylbutanoic acid
CID 18951372

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-methyl-3-(thiophen-3-ylmethylsulfanyl)butanoic acid?
The IUPAC name of (2S)-2-amino-3-methyl-3-(thiophen-3-ylmethylsulfanyl)butanoic acid (CID 106443253) is (2S)-2-amino-3-methyl-3-(thiophen-3-ylmethylsulfanyl)butanoic acid.
What is the SMILES notation for (2S)-2-amino-3-methyl-3-(thiophen-3-ylmethylsulfanyl)butanoic acid?
The canonical SMILES for (2S)-2-amino-3-methyl-3-(thiophen-3-ylmethylsulfanyl)butanoic acid is CC(C)(SCc1ccsc1)[C@@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-methyl-3-(thiophen-3-ylmethylsulfanyl)butanoic acid?
The InChIKey is YQFNFNBZRZEIMZ-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H15NO2S2/c1-10(2,8(11)9(12)13)15-6-7-3-4-14-5-7/h3-5,8H,6,11H2,1-2H3,(H,12,13)/t8-/m0/s1.
What are the key properties of (2S)-2-amino-3-methyl-3-(thiophen-3-ylmethylsulfanyl)butanoic acid?
(2S)-2-amino-3-methyl-3-(thiophen-3-ylmethylsulfanyl)butanoic acid has a molecular weight of 245.37 g/mol, XLogP of 2.17, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-methyl-3-(thiophen-3-ylmethylsulfanyl)butanoic acid is sourced from PubChem (CID 106443253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).