(2S)-2-amino-3-methyl-5-methylsulfanylheptanoic acid

C9H19NO2S — CID 89244464

IUPAC(2S)-2-amino-3-methyl-5-methylsulfanylheptanoic acid
SMILESCCC(CC(C)[C@H](N)C(=O)O)SC
InChIInChI=1S/C9H19NO2S/c1-4-7(13-3)5-6(2)8(10)9(11)12/h6-8H,4-5,10H2,1-3H3,(H,11,12)/t6?,7?,8-/m0/s1
InChIKeyFQHKPBWOJIGROO-RRQHEKLDSA-N
MW205.32 g/mol
LogP1.57
Rot. Bonds6

About (2S)-2-amino-3-methyl-5-methylsulfanylheptanoic acid

(2S)-2-amino-3-methyl-5-methylsulfanylheptanoic acid (PubChem CID 89244464) has the molecular formula C9H19NO2S and a molecular weight of 205.32 g/mol. Its IUPAC name is (2S)-2-amino-3-methyl-5-methylsulfanylheptanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-methyl-5-methylsulfanylheptanoic acid
PubChem CID89244464
Molecular FormulaC9H19NO2S
Molecular Weight205.32 g/mol
Exact Mass205.11
IUPAC Name(2S)-2-amino-3-methyl-5-methylsulfanylheptanoic acid
SMILESCCC(CC(C)[C@H](N)C(=O)O)SC
InChIInChI=1S/C9H19NO2S/c1-4-7(13-3)5-6(2)8(10)9(11)12/h6-8H,4-5,10H2,1-3H3,(H,11,12)/t6?,7?,8-/m0/s1
InChIKeyFQHKPBWOJIGROO-RRQHEKLDSA-N
XLogP1.57
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.32
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-methyl-5-methylsulfanylheptanoic acid?
The IUPAC name of (2S)-2-amino-3-methyl-5-methylsulfanylheptanoic acid (CID 89244464) is (2S)-2-amino-3-methyl-5-methylsulfanylheptanoic acid.
What is the SMILES notation for (2S)-2-amino-3-methyl-5-methylsulfanylheptanoic acid?
The canonical SMILES for (2S)-2-amino-3-methyl-5-methylsulfanylheptanoic acid is CCC(CC(C)[C@H](N)C(=O)O)SC.
What is the InChIKey of (2S)-2-amino-3-methyl-5-methylsulfanylheptanoic acid?
The InChIKey is FQHKPBWOJIGROO-RRQHEKLDSA-N. The full InChI is InChI=1S/C9H19NO2S/c1-4-7(13-3)5-6(2)8(10)9(11)12/h6-8H,4-5,10H2,1-3H3,(H,11,12)/t6?,7?,8-/m0/s1.
What are the key properties of (2S)-2-amino-3-methyl-5-methylsulfanylheptanoic acid?
(2S)-2-amino-3-methyl-5-methylsulfanylheptanoic acid has a molecular weight of 205.32 g/mol, XLogP of 1.57, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-methyl-5-methylsulfanylheptanoic acid is sourced from PubChem (CID 89244464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).