(2S)-2-amino-2-methylhexanoic acid;(2S)-2-amino-2-methyl-4-methylsulfanylbutanoic acid

C13H28N2O4S — CID 20640243

IUPAC(2S)-2-amino-2-methylhexanoic acid;(2S)-2-amino-2-methyl-4-methylsulfanylbutanoic acid
SMILESCCCC[C@](C)(N)C(=O)O.CSCC[C@](C)(N)C(=O)O
InChIInChI=1S/C7H15NO2.C6H13NO2S/c1-3-4-5-7(2,8)6(9)10;1-6(7,5(8)9)3-4-10-2/h3-5,8H2,1-2H3,(H,9,10);3-4,7H2,1-2H3,(H,8,9)/t7-;6-/m00/s1
InChIKeyQOEDGKNTTLWFTB-KSTOEEEWSA-N
MW308.44 g/mol
LogP1.52
Rot. Bonds8

About (2S)-2-amino-2-methylhexanoic acid;(2S)-2-amino-2-methyl-4-methylsulfanylbutanoic acid

(2S)-2-amino-2-methylhexanoic acid;(2S)-2-amino-2-methyl-4-methylsulfanylbutanoic acid (PubChem CID 20640243) has the molecular formula C13H28N2O4S and a molecular weight of 308.44 g/mol. Its IUPAC name is (2S)-2-amino-2-methylhexanoic acid;(2S)-2-amino-2-methyl-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-2-methylhexanoic acid;(2S)-2-amino-2-methyl-4-methylsulfanylbutanoic acid
PubChem CID20640243
Molecular FormulaC13H28N2O4S
Molecular Weight308.44 g/mol
Exact Mass308.18
IUPAC Name(2S)-2-amino-2-methylhexanoic acid;(2S)-2-amino-2-methyl-4-methylsulfanylbutanoic acid
SMILESCCCC[C@](C)(N)C(=O)O.CSCC[C@](C)(N)C(=O)O
InChIInChI=1S/C7H15NO2.C6H13NO2S/c1-3-4-5-7(2,8)6(9)10;1-6(7,5(8)9)3-4-10-2/h3-5,8H2,1-2H3,(H,9,10);3-4,7H2,1-2H3,(H,8,9)/t7-;6-/m00/s1
InChIKeyQOEDGKNTTLWFTB-KSTOEEEWSA-N
XLogP1.52
TPSA126.64 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.44
LogP ≤ 51.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-2-methylhexanoic acid;(2S)-2-amino-2-methyl-4-methylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-amino-2-methylhexanoic acid;(2S)-2-amino-2-methyl-4-methylsulfanylbutanoic acid (CID 20640243) is (2S)-2-amino-2-methylhexanoic acid;(2S)-2-amino-2-methyl-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-amino-2-methylhexanoic acid;(2S)-2-amino-2-methyl-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-amino-2-methylhexanoic acid;(2S)-2-amino-2-methyl-4-methylsulfanylbutanoic acid is CCCC[C@](C)(N)C(=O)O.CSCC[C@](C)(N)C(=O)O.
What is the InChIKey of (2S)-2-amino-2-methylhexanoic acid;(2S)-2-amino-2-methyl-4-methylsulfanylbutanoic acid?
The InChIKey is QOEDGKNTTLWFTB-KSTOEEEWSA-N. The full InChI is InChI=1S/C7H15NO2.C6H13NO2S/c1-3-4-5-7(2,8)6(9)10;1-6(7,5(8)9)3-4-10-2/h3-5,8H2,1-2H3,(H,9,10);3-4,7H2,1-2H3,(H,8,9)/t7-;6-/m00/s1.
What are the key properties of (2S)-2-amino-2-methylhexanoic acid;(2S)-2-amino-2-methyl-4-methylsulfanylbutanoic acid?
(2S)-2-amino-2-methylhexanoic acid;(2S)-2-amino-2-methyl-4-methylsulfanylbutanoic acid has a molecular weight of 308.44 g/mol, XLogP of 1.52, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-2-methylhexanoic acid;(2S)-2-amino-2-methyl-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 20640243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).