(2S)-2-(diethylamino)-4-methylsulfanylbutanoic acid

C9H19NO2S — CID 54547612

IUPAC(2S)-2-(diethylamino)-4-methylsulfanylbutanoic acid
SMILESCCN(CC)[C@@H](CCSC)C(=O)O
InChIInChI=1S/C9H19NO2S/c1-4-10(5-2)8(9(11)12)6-7-13-3/h8H,4-7H2,1-3H3,(H,11,12)/t8-/m0/s1
InChIKeyZHQHJDMOOKYVLW-QMMMGPOBSA-N
MW205.32 g/mol
LogP1.53
Rot. Bonds7

About (2S)-2-(diethylamino)-4-methylsulfanylbutanoic acid

(2S)-2-(diethylamino)-4-methylsulfanylbutanoic acid (PubChem CID 54547612) has the molecular formula C9H19NO2S and a molecular weight of 205.32 g/mol. Its IUPAC name is (2S)-2-(diethylamino)-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-(diethylamino)-4-methylsulfanylbutanoic acid
PubChem CID54547612
Molecular FormulaC9H19NO2S
Molecular Weight205.32 g/mol
Exact Mass205.11
IUPAC Name(2S)-2-(diethylamino)-4-methylsulfanylbutanoic acid
SMILESCCN(CC)[C@@H](CCSC)C(=O)O
InChIInChI=1S/C9H19NO2S/c1-4-10(5-2)8(9(11)12)6-7-13-3/h8H,4-7H2,1-3H3,(H,11,12)/t8-/m0/s1
InChIKeyZHQHJDMOOKYVLW-QMMMGPOBSA-N
XLogP1.53
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.32
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(diethylamino)-4-methylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-(diethylamino)-4-methylsulfanylbutanoic acid (CID 54547612) is (2S)-2-(diethylamino)-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-(diethylamino)-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-(diethylamino)-4-methylsulfanylbutanoic acid is CCN(CC)[C@@H](CCSC)C(=O)O.
What is the InChIKey of (2S)-2-(diethylamino)-4-methylsulfanylbutanoic acid?
The InChIKey is ZHQHJDMOOKYVLW-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H19NO2S/c1-4-10(5-2)8(9(11)12)6-7-13-3/h8H,4-7H2,1-3H3,(H,11,12)/t8-/m0/s1.
What are the key properties of (2S)-2-(diethylamino)-4-methylsulfanylbutanoic acid?
(2S)-2-(diethylamino)-4-methylsulfanylbutanoic acid has a molecular weight of 205.32 g/mol, XLogP of 1.53, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(diethylamino)-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 54547612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).