(2R)-2-acetamido-3-(2-hydroxypropanoylsulfanyl)propanoic acid

C8H13NO5S — CID 54144793

IUPAC(2R)-2-acetamido-3-(2-hydroxypropanoylsulfanyl)propanoic acid
SMILESCC(=O)N[C@@H](CSC(=O)C(C)O)C(=O)O
InChIInChI=1S/C8H13NO5S/c1-4(10)8(14)15-3-6(7(12)13)9-5(2)11/h4,6,10H,3H2,1-2H3,(H,9,11)(H,12,13)/t4?,6-/m0/s1
InChIKeyODPCLJZPNJXGOA-RZKHNPSRSA-N
MW235.26 g/mol
LogP-0.78
Rot. Bonds5

About (2R)-2-acetamido-3-(2-hydroxypropanoylsulfanyl)propanoic acid

(2R)-2-acetamido-3-(2-hydroxypropanoylsulfanyl)propanoic acid (PubChem CID 54144793) has the molecular formula C8H13NO5S and a molecular weight of 235.26 g/mol. Its IUPAC name is (2R)-2-acetamido-3-(2-hydroxypropanoylsulfanyl)propanoic acid.

Molecular Properties

Compound Name(2R)-2-acetamido-3-(2-hydroxypropanoylsulfanyl)propanoic acid
PubChem CID54144793
Molecular FormulaC8H13NO5S
Molecular Weight235.26 g/mol
Exact Mass235.05
IUPAC Name(2R)-2-acetamido-3-(2-hydroxypropanoylsulfanyl)propanoic acid
SMILESCC(=O)N[C@@H](CSC(=O)C(C)O)C(=O)O
InChIInChI=1S/C8H13NO5S/c1-4(10)8(14)15-3-6(7(12)13)9-5(2)11/h4,6,10H,3H2,1-2H3,(H,9,11)(H,12,13)/t4?,6-/m0/s1
InChIKeyODPCLJZPNJXGOA-RZKHNPSRSA-N
XLogP-0.78
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.26
LogP ≤ 5-0.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-acetamido-3-(2-hydroxypropanoylsulfanyl)propanoic acid?
The IUPAC name of (2R)-2-acetamido-3-(2-hydroxypropanoylsulfanyl)propanoic acid (CID 54144793) is (2R)-2-acetamido-3-(2-hydroxypropanoylsulfanyl)propanoic acid.
What is the SMILES notation for (2R)-2-acetamido-3-(2-hydroxypropanoylsulfanyl)propanoic acid?
The canonical SMILES for (2R)-2-acetamido-3-(2-hydroxypropanoylsulfanyl)propanoic acid is CC(=O)N[C@@H](CSC(=O)C(C)O)C(=O)O.
What is the InChIKey of (2R)-2-acetamido-3-(2-hydroxypropanoylsulfanyl)propanoic acid?
The InChIKey is ODPCLJZPNJXGOA-RZKHNPSRSA-N. The full InChI is InChI=1S/C8H13NO5S/c1-4(10)8(14)15-3-6(7(12)13)9-5(2)11/h4,6,10H,3H2,1-2H3,(H,9,11)(H,12,13)/t4?,6-/m0/s1.
What are the key properties of (2R)-2-acetamido-3-(2-hydroxypropanoylsulfanyl)propanoic acid?
(2R)-2-acetamido-3-(2-hydroxypropanoylsulfanyl)propanoic acid has a molecular weight of 235.26 g/mol, XLogP of -0.78, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-acetamido-3-(2-hydroxypropanoylsulfanyl)propanoic acid is sourced from PubChem (CID 54144793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).