(2S)-2-acetamido-3-propylsulfanylpropanoic acid

C8H15NO3S — CID 71312782

IUPAC(2S)-2-acetamido-3-propylsulfanylpropanoic acid
SMILESCCCSC[C@@H](NC(C)=O)C(=O)O
InChIInChI=1S/C8H15NO3S/c1-3-4-13-5-7(8(11)12)9-6(2)10/h7H,3-5H2,1-2H3,(H,9,10)(H,11,12)/t7-/m1/s1
InChIKeyPSOKBYBSKZWNMI-SSDOTTSWSA-N
MW205.28 g/mol
LogP0.72
Rot. Bonds6

About (2S)-2-acetamido-3-propylsulfanylpropanoic acid

(2S)-2-acetamido-3-propylsulfanylpropanoic acid (PubChem CID 71312782) has the molecular formula C8H15NO3S and a molecular weight of 205.28 g/mol. Its IUPAC name is (2S)-2-acetamido-3-propylsulfanylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-acetamido-3-propylsulfanylpropanoic acid
PubChem CID71312782
Molecular FormulaC8H15NO3S
Molecular Weight205.28 g/mol
Exact Mass205.08
IUPAC Name(2S)-2-acetamido-3-propylsulfanylpropanoic acid
SMILESCCCSC[C@@H](NC(C)=O)C(=O)O
InChIInChI=1S/C8H15NO3S/c1-3-4-13-5-7(8(11)12)9-6(2)10/h7H,3-5H2,1-2H3,(H,9,10)(H,11,12)/t7-/m1/s1
InChIKeyPSOKBYBSKZWNMI-SSDOTTSWSA-N
XLogP0.72
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.28
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-acetamido-3-butylsulfanylpropanoic acid
CID 12018986
(2R)-2-acetamido-3-tetradecylsulfanylpropanoic acid
CID 12019095
(2R)-2-acetamido-3-nonylsulfanylpropanoic acid
CID 12019090
2-acetamido-3-(2-propoxyethylsulfanyl)propanoic acid
CID 106453126
2-acetamido-3-(propyldisulfanyl)propanoic acid
CID 539482
sodium 2-acetamido-3-ethylsulfanylpropanoic acid
CID 170452671
(2R)-2-acetamido-3-[2-(dimethylamino)ethylsulfanyl]propanoic acid
CID 107774722
4-[(2R)-2-acetamido-2-carboxyethyl]sulfanyl-2-oxobutanoic acid
CID 20849151
N-[(2R)-4-chloro-3-oxo-1-propylsulfanylbutan-2-yl]acetamide
CID 12019103
(2R)-2-acetamido-3-(2-methylsulfonylethylsulfanyl)propanoic acid
CID 107774368
(2R)-2-acetamido-3-(2-methylpentylsulfanyl)propanoic acid
CID 107774664
(2R)-2-acetamido-3-(3-ethoxypropylsulfanyl)propanoic acid
CID 107774697

Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-3-propylsulfanylpropanoic acid?
The IUPAC name of (2S)-2-acetamido-3-propylsulfanylpropanoic acid (CID 71312782) is (2S)-2-acetamido-3-propylsulfanylpropanoic acid.
What is the SMILES notation for (2S)-2-acetamido-3-propylsulfanylpropanoic acid?
The canonical SMILES for (2S)-2-acetamido-3-propylsulfanylpropanoic acid is CCCSC[C@@H](NC(C)=O)C(=O)O.
What is the InChIKey of (2S)-2-acetamido-3-propylsulfanylpropanoic acid?
The InChIKey is PSOKBYBSKZWNMI-SSDOTTSWSA-N. The full InChI is InChI=1S/C8H15NO3S/c1-3-4-13-5-7(8(11)12)9-6(2)10/h7H,3-5H2,1-2H3,(H,9,10)(H,11,12)/t7-/m1/s1.
What are the key properties of (2S)-2-acetamido-3-propylsulfanylpropanoic acid?
(2S)-2-acetamido-3-propylsulfanylpropanoic acid has a molecular weight of 205.28 g/mol, XLogP of 0.72, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetamido-3-propylsulfanylpropanoic acid is sourced from PubChem (CID 71312782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).