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

C9H17NO3S — CID 6453068

IUPAC(2S)-2-(butanoylamino)-4-methylsulfanylbutanoic acid
SMILESCCCC(=O)N[C@@H](CCSC)C(=O)O
InChIInChI=1S/C9H17NO3S/c1-3-4-8(11)10-7(9(12)13)5-6-14-2/h7H,3-6H2,1-2H3,(H,10,11)(H,12,13)/t7-/m0/s1
InChIKeyNZIOTNYOYJRBSN-ZETCQYMHSA-N
MW219.31 g/mol
LogP1.11
Rot. Bonds7

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

(2S)-2-(butanoylamino)-4-methylsulfanylbutanoic acid (PubChem CID 6453068) has the molecular formula C9H17NO3S and a molecular weight of 219.31 g/mol. Its IUPAC name is (2S)-2-(butanoylamino)-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-(butanoylamino)-4-methylsulfanylbutanoic acid
PubChem CID6453068
Molecular FormulaC9H17NO3S
Molecular Weight219.31 g/mol
Exact Mass219.09
IUPAC Name(2S)-2-(butanoylamino)-4-methylsulfanylbutanoic acid
SMILESCCCC(=O)N[C@@H](CCSC)C(=O)O
InChIInChI=1S/C9H17NO3S/c1-3-4-8(11)10-7(9(12)13)5-6-14-2/h7H,3-6H2,1-2H3,(H,10,11)(H,12,13)/t7-/m0/s1
InChIKeyNZIOTNYOYJRBSN-ZETCQYMHSA-N
XLogP1.11
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.31
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(butanoylamino)-4-methylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-(butanoylamino)-4-methylsulfanylbutanoic acid (CID 6453068) is (2S)-2-(butanoylamino)-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-(butanoylamino)-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-(butanoylamino)-4-methylsulfanylbutanoic acid is CCCC(=O)N[C@@H](CCSC)C(=O)O.
What is the InChIKey of (2S)-2-(butanoylamino)-4-methylsulfanylbutanoic acid?
The InChIKey is NZIOTNYOYJRBSN-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H17NO3S/c1-3-4-8(11)10-7(9(12)13)5-6-14-2/h7H,3-6H2,1-2H3,(H,10,11)(H,12,13)/t7-/m0/s1.
What are the key properties of (2S)-2-(butanoylamino)-4-methylsulfanylbutanoic acid?
(2S)-2-(butanoylamino)-4-methylsulfanylbutanoic acid has a molecular weight of 219.31 g/mol, XLogP of 1.11, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(butanoylamino)-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 6453068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).