2-amino-3-hydroxy-4-(hydroxymethylsulfanyl)butanoic acid

C5H11NO4S — CID 87449623

IUPAC2-amino-3-hydroxy-4-(hydroxymethylsulfanyl)butanoic acid
SMILESNC(C(=O)O)C(O)CSCO
InChIInChI=1S/C5H11NO4S/c6-4(5(9)10)3(8)1-11-2-7/h3-4,7-8H,1-2,6H2,(H,9,10)
InChIKeyAOZBOCPWNXBSGO-UHFFFAOYSA-N
MW181.21 g/mol
LogP-1.56
Rot. Bonds5

About 2-amino-3-hydroxy-4-(hydroxymethylsulfanyl)butanoic acid

2-amino-3-hydroxy-4-(hydroxymethylsulfanyl)butanoic acid (PubChem CID 87449623) has the molecular formula C5H11NO4S and a molecular weight of 181.21 g/mol. Its IUPAC name is 2-amino-3-hydroxy-4-(hydroxymethylsulfanyl)butanoic acid.

Molecular Properties

Compound Name2-amino-3-hydroxy-4-(hydroxymethylsulfanyl)butanoic acid
PubChem CID87449623
Molecular FormulaC5H11NO4S
Molecular Weight181.21 g/mol
Exact Mass181.04
IUPAC Name2-amino-3-hydroxy-4-(hydroxymethylsulfanyl)butanoic acid
SMILESNC(C(=O)O)C(O)CSCO
InChIInChI=1S/C5H11NO4S/c6-4(5(9)10)3(8)1-11-2-7/h3-4,7-8H,1-2,6H2,(H,9,10)
InChIKeyAOZBOCPWNXBSGO-UHFFFAOYSA-N
XLogP-1.56
TPSA103.78 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.21
LogP ≤ 5-1.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-hydroxy-4-(hydroxymethylsulfanyl)butanoic acid?
The IUPAC name of 2-amino-3-hydroxy-4-(hydroxymethylsulfanyl)butanoic acid (CID 87449623) is 2-amino-3-hydroxy-4-(hydroxymethylsulfanyl)butanoic acid.
What is the SMILES notation for 2-amino-3-hydroxy-4-(hydroxymethylsulfanyl)butanoic acid?
The canonical SMILES for 2-amino-3-hydroxy-4-(hydroxymethylsulfanyl)butanoic acid is NC(C(=O)O)C(O)CSCO.
What is the InChIKey of 2-amino-3-hydroxy-4-(hydroxymethylsulfanyl)butanoic acid?
The InChIKey is AOZBOCPWNXBSGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11NO4S/c6-4(5(9)10)3(8)1-11-2-7/h3-4,7-8H,1-2,6H2,(H,9,10).
What are the key properties of 2-amino-3-hydroxy-4-(hydroxymethylsulfanyl)butanoic acid?
2-amino-3-hydroxy-4-(hydroxymethylsulfanyl)butanoic acid has a molecular weight of 181.21 g/mol, XLogP of -1.56, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-hydroxy-4-(hydroxymethylsulfanyl)butanoic acid is sourced from PubChem (CID 87449623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).