3-amino-3-(2-hydroxyethylsulfanyl)propanoic acid

C5H11NO3S — CID 137365491

IUPAC3-amino-3-(2-hydroxyethylsulfanyl)propanoic acid
SMILESNC(CC(=O)O)SCCO
InChIInChI=1S/C5H11NO3S/c6-4(3-5(8)9)10-2-1-7/h4,7H,1-3,6H2,(H,8,9)
InChIKeyHOWRUAMIQALOPH-UHFFFAOYSA-N
MW165.21 g/mol
LogP-0.53
Rot. Bonds5

About 3-amino-3-(2-hydroxyethylsulfanyl)propanoic acid

3-amino-3-(2-hydroxyethylsulfanyl)propanoic acid (PubChem CID 137365491) has the molecular formula C5H11NO3S and a molecular weight of 165.21 g/mol. Its IUPAC name is 3-amino-3-(2-hydroxyethylsulfanyl)propanoic acid.

Molecular Properties

Compound Name3-amino-3-(2-hydroxyethylsulfanyl)propanoic acid
PubChem CID137365491
Molecular FormulaC5H11NO3S
Molecular Weight165.21 g/mol
Exact Mass165.05
IUPAC Name3-amino-3-(2-hydroxyethylsulfanyl)propanoic acid
SMILESNC(CC(=O)O)SCCO
InChIInChI=1S/C5H11NO3S/c6-4(3-5(8)9)10-2-1-7/h4,7H,1-3,6H2,(H,8,9)
InChIKeyHOWRUAMIQALOPH-UHFFFAOYSA-N
XLogP-0.53
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.21
LogP ≤ 5-0.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-amino-3-(2-hydroxyethylsulfanyl)-4-oxobutanoic acid
CID 10867187
3-amino-3-[(4-fluorophenyl)methylsulfanyl]propanoic acid
CID 90694033
2-(2-hydroxyethyldisulfanyl)ethanol;bis(3-sulfanylbutanoic acid)
CID 135306906
2-(2-hydroxyethylsulfanyl)ethanol;bis(3-sulfanylbutanoic acid)
CID 135306911
(3R)-3-amino-6-hydroxy-4-oxohexanoic acid
CID 87490126
3-(3-aminobutylsulfanyl)butanoic acid
CID 66232789
3-amino-12-hydroxydodecanoic acid
CID 146253643
3-amino-3-sulfinopropanoic acid
CID 57171154
azane;3,4-diaminopentanoic acid
CID 173404371
3-amino-3-bromopropanoic acid
CID 88756244
azanium 4-amino-2-(2-hydroxyethylsulfanyl)-4-oxobutanoate
CID 139722088
3-(2-aminoethylsulfanyl)butanoic acid
CID 61320284

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-(2-hydroxyethylsulfanyl)propanoic acid?
The IUPAC name of 3-amino-3-(2-hydroxyethylsulfanyl)propanoic acid (CID 137365491) is 3-amino-3-(2-hydroxyethylsulfanyl)propanoic acid.
What is the SMILES notation for 3-amino-3-(2-hydroxyethylsulfanyl)propanoic acid?
The canonical SMILES for 3-amino-3-(2-hydroxyethylsulfanyl)propanoic acid is NC(CC(=O)O)SCCO.
What is the InChIKey of 3-amino-3-(2-hydroxyethylsulfanyl)propanoic acid?
The InChIKey is HOWRUAMIQALOPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11NO3S/c6-4(3-5(8)9)10-2-1-7/h4,7H,1-3,6H2,(H,8,9).
What are the key properties of 3-amino-3-(2-hydroxyethylsulfanyl)propanoic acid?
3-amino-3-(2-hydroxyethylsulfanyl)propanoic acid has a molecular weight of 165.21 g/mol, XLogP of -0.53, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-(2-hydroxyethylsulfanyl)propanoic acid is sourced from PubChem (CID 137365491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).