(2R)-2-[acetyl(propyl)amino]-3-sulfanylpropanoic acid

C8H15NO3S — CID 54247149

IUPAC(2R)-2-[acetyl(propyl)amino]-3-sulfanylpropanoic acid
SMILESCCCN(C(C)=O)[C@@H](CS)C(=O)O
InChIInChI=1S/C8H15NO3S/c1-3-4-9(6(2)10)7(5-13)8(11)12/h7,13H,3-5H2,1-2H3,(H,11,12)/t7-/m0/s1
InChIKeyQUBIHXQGVYLQGU-ZETCQYMHSA-N
MW205.28 g/mol
LogP0.63
Rot. Bonds5

About (2R)-2-[acetyl(propyl)amino]-3-sulfanylpropanoic acid

(2R)-2-[acetyl(propyl)amino]-3-sulfanylpropanoic acid (PubChem CID 54247149) has the molecular formula C8H15NO3S and a molecular weight of 205.28 g/mol. Its IUPAC name is (2R)-2-[acetyl(propyl)amino]-3-sulfanylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-[acetyl(propyl)amino]-3-sulfanylpropanoic acid
PubChem CID54247149
Molecular FormulaC8H15NO3S
Molecular Weight205.28 g/mol
Exact Mass205.08
IUPAC Name(2R)-2-[acetyl(propyl)amino]-3-sulfanylpropanoic acid
SMILESCCCN(C(C)=O)[C@@H](CS)C(=O)O
InChIInChI=1S/C8H15NO3S/c1-3-4-9(6(2)10)7(5-13)8(11)12/h7,13H,3-5H2,1-2H3,(H,11,12)/t7-/m0/s1
InChIKeyQUBIHXQGVYLQGU-ZETCQYMHSA-N
XLogP0.63
TPSA57.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.28
LogP ≤ 50.63
H-Bond Donors ≤ 52
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-DL-cysteine
CID 581
N-Acetyl-D-cysteine
CID 94364
[Cyclopentyl-(2-mercapto-propionyl)-amino]-acetic acid
CID 12923670
N-(3-Sulfanylpropanoyl)-L-alanine
CID 13036940
N-Cyclopropyl-N-(2-methyl-3-sulfanylpropanoyl)glycine
CID 20285439
N-(3-Mercapto-2-methylpropanoyl)-N-cyclobutylglycine
CID 20285470
2-[Cyclopropyl-(3-mercapto-2-methyl-propionyl)-amino]-propionic acid
CID 20285481
N-(3-Mercaptopropanoyl)-D-alanine
CID 16750083
[(3-Mercapto-2-methyl-propionyl)-prop-2-ynyl-amino]-acetic acid
CID 44373102
[(3-Mercapto-2-methyl-propionyl)-methyl-amino]-acetic acid
CID 44373293
[Isopropyl-(3-mercapto-2-methyl-propionyl)-amino]-acetic acid
CID 44373308

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[acetyl(propyl)amino]-3-sulfanylpropanoic acid?
The IUPAC name of (2R)-2-[acetyl(propyl)amino]-3-sulfanylpropanoic acid (CID 54247149) is (2R)-2-[acetyl(propyl)amino]-3-sulfanylpropanoic acid.
What is the SMILES notation for (2R)-2-[acetyl(propyl)amino]-3-sulfanylpropanoic acid?
The canonical SMILES for (2R)-2-[acetyl(propyl)amino]-3-sulfanylpropanoic acid is CCCN(C(C)=O)[C@@H](CS)C(=O)O.
What is the InChIKey of (2R)-2-[acetyl(propyl)amino]-3-sulfanylpropanoic acid?
The InChIKey is QUBIHXQGVYLQGU-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H15NO3S/c1-3-4-9(6(2)10)7(5-13)8(11)12/h7,13H,3-5H2,1-2H3,(H,11,12)/t7-/m0/s1.
What are the key properties of (2R)-2-[acetyl(propyl)amino]-3-sulfanylpropanoic acid?
(2R)-2-[acetyl(propyl)amino]-3-sulfanylpropanoic acid has a molecular weight of 205.28 g/mol, XLogP of 0.63, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[acetyl(propyl)amino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 54247149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).