(2S)-2-amino-3-(3-hydroxy-3-methylbutyl)sulfanyl-3-methylbutanoic acid

C10H21NO3S — CID 106443558

IUPAC(2S)-2-amino-3-(3-hydroxy-3-methylbutyl)sulfanyl-3-methylbutanoic acid
SMILESCC(C)(O)CCSC(C)(C)[C@@H](N)C(=O)O
InChIInChI=1S/C10H21NO3S/c1-9(2,14)5-6-15-10(3,4)7(11)8(12)13/h7,14H,5-6,11H2,1-4H3,(H,12,13)/t7-/m0/s1
InChIKeyZOCKQBVPXNFEHP-ZETCQYMHSA-N
MW235.35 g/mol
LogP1.07
Rot. Bonds6

About (2S)-2-amino-3-(3-hydroxy-3-methylbutyl)sulfanyl-3-methylbutanoic acid

(2S)-2-amino-3-(3-hydroxy-3-methylbutyl)sulfanyl-3-methylbutanoic acid (PubChem CID 106443558) has the molecular formula C10H21NO3S and a molecular weight of 235.35 g/mol. Its IUPAC name is (2S)-2-amino-3-(3-hydroxy-3-methylbutyl)sulfanyl-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-(3-hydroxy-3-methylbutyl)sulfanyl-3-methylbutanoic acid
PubChem CID106443558
Molecular FormulaC10H21NO3S
Molecular Weight235.35 g/mol
Exact Mass235.12
IUPAC Name(2S)-2-amino-3-(3-hydroxy-3-methylbutyl)sulfanyl-3-methylbutanoic acid
SMILESCC(C)(O)CCSC(C)(C)[C@@H](N)C(=O)O
InChIInChI=1S/C10H21NO3S/c1-9(2,14)5-6-15-10(3,4)7(11)8(12)13/h7,14H,5-6,11H2,1-4H3,(H,12,13)/t7-/m0/s1
InChIKeyZOCKQBVPXNFEHP-ZETCQYMHSA-N
XLogP1.07
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.35
LogP ≤ 51.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-amino-3-methyl-3-(3,3,3-trifluoropropylsulfanyl)butanoic acid
CID 106443087
(2R)-2-amino-3-(3-hydroxypropylsulfanyl)-3-methylbutanoic acid
CID 106442193
(2R)-2-amino-3-(2-ethylsulfanylethylsulfanyl)-3-methylbutanoic acid
CID 106442632
(2S)-2-amino-3-but-3-enylsulfanyl-3-methylbutanoic acid
CID 106443511
(2R)-2-amino-3-methyl-3-(2-methylsulfonylethylsulfanyl)butanoic acid
CID 106442436
(2S)-2-amino-3-(6-hydroxyhexylsulfanyl)-3-methylbutanoic acid
CID 106443145
(2S)-2-amino-3-methyl-3-pent-4-ynylsulfanylbutanoic acid
CID 106443598
(2S)-2-amino-3-(2-carboxy-2-methylpropyl)sulfanyl-3-methylbutanoic acid
CID 106443556
2-amino-3-[[(1R)-1-amino-1-carboxy-2-methylpropan-2-yl]disulfanyl]-3-methylbutanoic acid
CID 54200597
(2S)-2-amino-3-methyl-3-prop-2-enylsulfanylbutanoic acid
CID 13127849
(2R)-2-amino-3-(cyanomethylsulfanyl)-3-methylbutanoic acid
CID 106442264
(2S)-2-amino-3,3-dihydroxybutanoic acid
CID 144692818

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(3-hydroxy-3-methylbutyl)sulfanyl-3-methylbutanoic acid?
The IUPAC name of (2S)-2-amino-3-(3-hydroxy-3-methylbutyl)sulfanyl-3-methylbutanoic acid (CID 106443558) is (2S)-2-amino-3-(3-hydroxy-3-methylbutyl)sulfanyl-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-amino-3-(3-hydroxy-3-methylbutyl)sulfanyl-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-amino-3-(3-hydroxy-3-methylbutyl)sulfanyl-3-methylbutanoic acid is CC(C)(O)CCSC(C)(C)[C@@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-(3-hydroxy-3-methylbutyl)sulfanyl-3-methylbutanoic acid?
The InChIKey is ZOCKQBVPXNFEHP-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H21NO3S/c1-9(2,14)5-6-15-10(3,4)7(11)8(12)13/h7,14H,5-6,11H2,1-4H3,(H,12,13)/t7-/m0/s1.
What are the key properties of (2S)-2-amino-3-(3-hydroxy-3-methylbutyl)sulfanyl-3-methylbutanoic acid?
(2S)-2-amino-3-(3-hydroxy-3-methylbutyl)sulfanyl-3-methylbutanoic acid has a molecular weight of 235.35 g/mol, XLogP of 1.07, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(3-hydroxy-3-methylbutyl)sulfanyl-3-methylbutanoic acid is sourced from PubChem (CID 106443558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).