(2S)-3-methyl-2-(2-sulfanylpropanoylamino)butanoic acid

C8H15NO3S — CID 22799798

IUPAC(2S)-3-methyl-2-(2-sulfanylpropanoylamino)butanoic acid
SMILESCC(S)C(=O)N[C@H](C(=O)O)C(C)C
InChIInChI=1S/C8H15NO3S/c1-4(2)6(8(11)12)9-7(10)5(3)13/h4-6,13H,1-3H3,(H,9,10)(H,11,12)/t5?,6-/m0/s1
InChIKeyLPQVCURJKWLHLV-GDVGLLTNSA-N
MW205.28 g/mol
LogP0.53
Rot. Bonds4

About (2S)-3-methyl-2-(2-sulfanylpropanoylamino)butanoic acid

(2S)-3-methyl-2-(2-sulfanylpropanoylamino)butanoic acid (PubChem CID 22799798) has the molecular formula C8H15NO3S and a molecular weight of 205.28 g/mol. Its IUPAC name is (2S)-3-methyl-2-(2-sulfanylpropanoylamino)butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-(2-sulfanylpropanoylamino)butanoic acid
PubChem CID22799798
Molecular FormulaC8H15NO3S
Molecular Weight205.28 g/mol
Exact Mass205.08
IUPAC Name(2S)-3-methyl-2-(2-sulfanylpropanoylamino)butanoic acid
SMILESCC(S)C(=O)N[C@H](C(=O)O)C(C)C
InChIInChI=1S/C8H15NO3S/c1-4(2)6(8(11)12)9-7(10)5(3)13/h4-6,13H,1-3H3,(H,9,10)(H,11,12)/t5?,6-/m0/s1
InChIKeyLPQVCURJKWLHLV-GDVGLLTNSA-N
XLogP0.53
TPSA66.40 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.28
LogP ≤ 50.53
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

N-Acetyl-L-Cysteine
CID 12035
N-acetyl-L-methionine
CID 448580
Bucillamine
CID 656604
N-Acetyl-DL-methionine
CID 6180
N-Acetyl-DL-cysteine
CID 581
N-Acetyl-L-valine
CID 66789
N-acetyl-D-methionine
CID 6991987
N-acetyl-D-valine
CID 76475
N-acetyl-3-mercapto-DL-valine
CID 27372
N-Acetyl-D-cysteine
CID 94364
L-Valine, N-L-methionyl-, radical ion(1-)
CID 23274411
Ala-Cys
CID 10058401

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-(2-sulfanylpropanoylamino)butanoic acid?
The IUPAC name of (2S)-3-methyl-2-(2-sulfanylpropanoylamino)butanoic acid (CID 22799798) is (2S)-3-methyl-2-(2-sulfanylpropanoylamino)butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-(2-sulfanylpropanoylamino)butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-(2-sulfanylpropanoylamino)butanoic acid is CC(S)C(=O)N[C@H](C(=O)O)C(C)C.
What is the InChIKey of (2S)-3-methyl-2-(2-sulfanylpropanoylamino)butanoic acid?
The InChIKey is LPQVCURJKWLHLV-GDVGLLTNSA-N. The full InChI is InChI=1S/C8H15NO3S/c1-4(2)6(8(11)12)9-7(10)5(3)13/h4-6,13H,1-3H3,(H,9,10)(H,11,12)/t5?,6-/m0/s1.
What are the key properties of (2S)-3-methyl-2-(2-sulfanylpropanoylamino)butanoic acid?
(2S)-3-methyl-2-(2-sulfanylpropanoylamino)butanoic acid has a molecular weight of 205.28 g/mol, XLogP of 0.53, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-(2-sulfanylpropanoylamino)butanoic acid is sourced from PubChem (CID 22799798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).