2-amino-3,3,5,5-tetramethyl-6-sulfanylhexanoic acid

C10H21NO2S — CID 88863412

IUPAC2-amino-3,3,5,5-tetramethyl-6-sulfanylhexanoic acid
SMILESCC(C)(CS)CC(C)(C)C(N)C(=O)O
InChIInChI=1S/C10H21NO2S/c1-9(2,6-14)5-10(3,4)7(11)8(12)13/h7,14H,5-6,11H2,1-4H3,(H,12,13)
InChIKeyHCQKSFWSEDNXPW-UHFFFAOYSA-N
MW219.35 g/mol
LogP1.77
Rot. Bonds5

About 2-amino-3,3,5,5-tetramethyl-6-sulfanylhexanoic acid

2-amino-3,3,5,5-tetramethyl-6-sulfanylhexanoic acid (PubChem CID 88863412) has the molecular formula C10H21NO2S and a molecular weight of 219.35 g/mol. Its IUPAC name is 2-amino-3,3,5,5-tetramethyl-6-sulfanylhexanoic acid.

Molecular Properties

Compound Name2-amino-3,3,5,5-tetramethyl-6-sulfanylhexanoic acid
PubChem CID88863412
Molecular FormulaC10H21NO2S
Molecular Weight219.35 g/mol
Exact Mass219.13
IUPAC Name2-amino-3,3,5,5-tetramethyl-6-sulfanylhexanoic acid
SMILESCC(C)(CS)CC(C)(C)C(N)C(=O)O
InChIInChI=1S/C10H21NO2S/c1-9(2,6-14)5-10(3,4)7(11)8(12)13/h7,14H,5-6,11H2,1-4H3,(H,12,13)
InChIKeyHCQKSFWSEDNXPW-UHFFFAOYSA-N
XLogP1.77
TPSA63.32 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.35
LogP ≤ 51.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-amino-4-hydroxy-3,3-dimethylbutanoic acid;2-hydroxypropanoic acid
CID 174434996
2-amino-3,3,5-trimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 123216246
(2S)-2-amino-3-methyl-3-sulfanylbutanoic acid;manganese
CID 175737812
tetrakis((2S)-2-amino-3-methyl-3-sulfanylbutanoic acid);sulfane
CID 173050737
(2S)-2-amino-3,3-dihydroxybutanoic acid
CID 144692818
bis((2R)-2-amino-3-methyl-3-sulfanylbutanoic acid);mercury;sulfane
CID 173462825
2-amino-4,4,6,6,8-pentamethylnonanoic acid
CID 145315535
(2S)-2-amino-3-methyl-3-sulfanylbutanoic acid;(2S)-2-amino-4-sulfanylbutanoic acid
CID 131699260
(2S,3R)-2-amino-4,4,4-trideuterio-3-methyl-3-sulfanylbutanoic acid
CID 25240785
(2S)-2-amino-3,3-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylarsanyl]butanoic acid
CID 173000257
(2S)-2-amino-5-fluoro-4,4-dimethylpentanoic acid
CID 129061039
2-amino-3-[[(1R)-1-amino-1-carboxy-2-methylpropan-2-yl]disulfanyl]-3-methylbutanoic acid
CID 54200597

Frequently Asked Questions

What is the IUPAC name of 2-amino-3,3,5,5-tetramethyl-6-sulfanylhexanoic acid?
The IUPAC name of 2-amino-3,3,5,5-tetramethyl-6-sulfanylhexanoic acid (CID 88863412) is 2-amino-3,3,5,5-tetramethyl-6-sulfanylhexanoic acid.
What is the SMILES notation for 2-amino-3,3,5,5-tetramethyl-6-sulfanylhexanoic acid?
The canonical SMILES for 2-amino-3,3,5,5-tetramethyl-6-sulfanylhexanoic acid is CC(C)(CS)CC(C)(C)C(N)C(=O)O.
What is the InChIKey of 2-amino-3,3,5,5-tetramethyl-6-sulfanylhexanoic acid?
The InChIKey is HCQKSFWSEDNXPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21NO2S/c1-9(2,6-14)5-10(3,4)7(11)8(12)13/h7,14H,5-6,11H2,1-4H3,(H,12,13).
What are the key properties of 2-amino-3,3,5,5-tetramethyl-6-sulfanylhexanoic acid?
2-amino-3,3,5,5-tetramethyl-6-sulfanylhexanoic acid has a molecular weight of 219.35 g/mol, XLogP of 1.77, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3,3,5,5-tetramethyl-6-sulfanylhexanoic acid is sourced from PubChem (CID 88863412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).