3-hydroxy-4-(2-prop-2-ynylsulfanylethylamino)butanoic acid

C9H15NO3S — CID 106429922

IUPAC3-hydroxy-4-(2-prop-2-ynylsulfanylethylamino)butanoic acid
SMILESC#CCSCCNCC(O)CC(=O)O
InChIInChI=1S/C9H15NO3S/c1-2-4-14-5-3-10-7-8(11)6-9(12)13/h1,8,10-11H,3-7H2,(H,12,13)
InChIKeyKDPMUUFNDPPXCB-UHFFFAOYSA-N
MW217.29 g/mol
LogP-0.22
Rot. Bonds8

About 3-hydroxy-4-(2-prop-2-ynylsulfanylethylamino)butanoic acid

3-hydroxy-4-(2-prop-2-ynylsulfanylethylamino)butanoic acid (PubChem CID 106429922) has the molecular formula C9H15NO3S and a molecular weight of 217.29 g/mol. Its IUPAC name is 3-hydroxy-4-(2-prop-2-ynylsulfanylethylamino)butanoic acid.

Molecular Properties

Compound Name3-hydroxy-4-(2-prop-2-ynylsulfanylethylamino)butanoic acid
PubChem CID106429922
Molecular FormulaC9H15NO3S
Molecular Weight217.29 g/mol
Exact Mass217.08
IUPAC Name3-hydroxy-4-(2-prop-2-ynylsulfanylethylamino)butanoic acid
SMILESC#CCSCCNCC(O)CC(=O)O
InChIInChI=1S/C9H15NO3S/c1-2-4-14-5-3-10-7-8(11)6-9(12)13/h1,8,10-11H,3-7H2,(H,12,13)
InChIKeyKDPMUUFNDPPXCB-UHFFFAOYSA-N
XLogP-0.22
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.29
LogP ≤ 5-0.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(2-prop-2-ynylsulfanylethylamino)propanoic acid
CID 106428536
3-hydroxy-4-(prop-2-ynylamino)butanoic acid
CID 103230585
2,2-dimethyl-3-(2-prop-2-ynylsulfanylethylamino)propanoic acid
CID 106428755
N-pentan-3-yl-2-(2-prop-2-ynylsulfanylethylamino)acetamide
CID 106428897
1-(2-fluorophenyl)-2-(2-prop-2-ynylsulfanylethylamino)ethanol
CID 106428715
3-(2-prop-2-ynylsulfanylethylcarbamoylamino)propanoic acid
CID 106431182
3-(2-prop-2-ynylsulfanylethylsulfamoyl)propanoic acid
CID 106426890
3-hydroxy-4-(octadecylamino)butanoic acid
CID 87708231
1-(2,5-dichlorophenyl)-2-(2-prop-2-ynylsulfanylethylamino)ethanol
CID 106428889
4-(2-prop-2-ynylsulfanylethylsulfamoyl)butanoic acid
CID 106426950
2-methyl-3-(methylamino)-N-(2-prop-2-ynylsulfanylethyl)propanamide
CID 106427911
1-(3-methylphenoxy)-3-(2-prop-2-ynylsulfanylethylamino)propan-2-ol
CID 106428821

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-(2-prop-2-ynylsulfanylethylamino)butanoic acid?
The IUPAC name of 3-hydroxy-4-(2-prop-2-ynylsulfanylethylamino)butanoic acid (CID 106429922) is 3-hydroxy-4-(2-prop-2-ynylsulfanylethylamino)butanoic acid.
What is the SMILES notation for 3-hydroxy-4-(2-prop-2-ynylsulfanylethylamino)butanoic acid?
The canonical SMILES for 3-hydroxy-4-(2-prop-2-ynylsulfanylethylamino)butanoic acid is C#CCSCCNCC(O)CC(=O)O.
What is the InChIKey of 3-hydroxy-4-(2-prop-2-ynylsulfanylethylamino)butanoic acid?
The InChIKey is KDPMUUFNDPPXCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO3S/c1-2-4-14-5-3-10-7-8(11)6-9(12)13/h1,8,10-11H,3-7H2,(H,12,13).
What are the key properties of 3-hydroxy-4-(2-prop-2-ynylsulfanylethylamino)butanoic acid?
3-hydroxy-4-(2-prop-2-ynylsulfanylethylamino)butanoic acid has a molecular weight of 217.29 g/mol, XLogP of -0.22, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-(2-prop-2-ynylsulfanylethylamino)butanoic acid is sourced from PubChem (CID 106429922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).