2-hydroxy-2-methyl-3-(3-methylbutylsulfanyl)propanoic acid

C9H18O3S — CID 107746438

IUPAC2-hydroxy-2-methyl-3-(3-methylbutylsulfanyl)propanoic acid
SMILESCC(C)CCSCC(C)(O)C(=O)O
InChIInChI=1S/C9H18O3S/c1-7(2)4-5-13-6-9(3,12)8(10)11/h7,12H,4-6H2,1-3H3,(H,10,11)
InChIKeyVCVZAXJYYUDVSA-UHFFFAOYSA-N
MW206.31 g/mol
LogP1.60
Rot. Bonds6

About 2-hydroxy-2-methyl-3-(3-methylbutylsulfanyl)propanoic acid

2-hydroxy-2-methyl-3-(3-methylbutylsulfanyl)propanoic acid (PubChem CID 107746438) has the molecular formula C9H18O3S and a molecular weight of 206.31 g/mol. Its IUPAC name is 2-hydroxy-2-methyl-3-(3-methylbutylsulfanyl)propanoic acid.

Molecular Properties

Compound Name2-hydroxy-2-methyl-3-(3-methylbutylsulfanyl)propanoic acid
PubChem CID107746438
Molecular FormulaC9H18O3S
Molecular Weight206.31 g/mol
Exact Mass206.10
IUPAC Name2-hydroxy-2-methyl-3-(3-methylbutylsulfanyl)propanoic acid
SMILESCC(C)CCSCC(C)(O)C(=O)O
InChIInChI=1S/C9H18O3S/c1-7(2)4-5-13-6-9(3,12)8(10)11/h7,12H,4-6H2,1-3H3,(H,10,11)
InChIKeyVCVZAXJYYUDVSA-UHFFFAOYSA-N
XLogP1.60
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.31
LogP ≤ 51.60
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

2-methyl-2-(methylamino)-3-(3-methylbutylsulfanyl)propanoic acid
CID 107756350
methyl 2-(ethylamino)-2-methyl-3-(3-methylbutylsulfanyl)propanoate
CID 107756184
2-methyl-2-(methylamino)-4-(3-methylbutylsulfanyl)butanoic acid
CID 107756213
3-methyl-1-(3-methylbutylsulfanyl)butane
CID 10990
2,2-dimethyl-3-[[2-(3-methylbutylsulfanyl)acetyl]amino]propanoic acid
CID 119249698
2-hydroxy-2-methylbutanoic acid;propan-2-ol
CID 87318263
ethyl 2-amino-2-methyl-5-(3-methylbutylsulfanyl)pentanoate
CID 107756236
(2S)-2-amino-4-(4-methylpentylsulfanyl)butanoic acid
CID 134212604
2-methyl-2-(3-methylbutylsulfonyl)propanoic acid
CID 59253211
methyl 2-amino-2-methyl-4-(3-methylbutylsulfanyl)butanoate
CID 107756142
methyl 2-amino-2-cyclopropyl-3-(3-methylbutylsulfanyl)propanoate
CID 107756174
ethyl 2-amino-2-methyl-4-(3-methylbutylsulfanyl)butanoate
CID 107756311

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-methyl-3-(3-methylbutylsulfanyl)propanoic acid?
The IUPAC name of 2-hydroxy-2-methyl-3-(3-methylbutylsulfanyl)propanoic acid (CID 107746438) is 2-hydroxy-2-methyl-3-(3-methylbutylsulfanyl)propanoic acid.
What is the SMILES notation for 2-hydroxy-2-methyl-3-(3-methylbutylsulfanyl)propanoic acid?
The canonical SMILES for 2-hydroxy-2-methyl-3-(3-methylbutylsulfanyl)propanoic acid is CC(C)CCSCC(C)(O)C(=O)O.
What is the InChIKey of 2-hydroxy-2-methyl-3-(3-methylbutylsulfanyl)propanoic acid?
The InChIKey is VCVZAXJYYUDVSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O3S/c1-7(2)4-5-13-6-9(3,12)8(10)11/h7,12H,4-6H2,1-3H3,(H,10,11).
What are the key properties of 2-hydroxy-2-methyl-3-(3-methylbutylsulfanyl)propanoic acid?
2-hydroxy-2-methyl-3-(3-methylbutylsulfanyl)propanoic acid has a molecular weight of 206.31 g/mol, XLogP of 1.60, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-methyl-3-(3-methylbutylsulfanyl)propanoic acid is sourced from PubChem (CID 107746438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).