2-hydroxy-3-[(2-methylthiolane-2-carbonyl)amino]propanoic acid

C9H15NO4S — CID 81451719

IUPAC2-hydroxy-3-[(2-methylthiolane-2-carbonyl)amino]propanoic acid
SMILESCC1(C(=O)NCC(O)C(=O)O)CCCS1
InChIInChI=1S/C9H15NO4S/c1-9(3-2-4-15-9)8(14)10-5-6(11)7(12)13/h6,11H,2-5H2,1H3,(H,10,14)(H,12,13)
InChIKeyLYMDYCUIEPMHQE-UHFFFAOYSA-N
MW233.29 g/mol
LogP-0.17
Rot. Bonds4

About 2-hydroxy-3-[(2-methylthiolane-2-carbonyl)amino]propanoic acid

2-hydroxy-3-[(2-methylthiolane-2-carbonyl)amino]propanoic acid (PubChem CID 81451719) has the molecular formula C9H15NO4S and a molecular weight of 233.29 g/mol. Its IUPAC name is 2-hydroxy-3-[(2-methylthiolane-2-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name2-hydroxy-3-[(2-methylthiolane-2-carbonyl)amino]propanoic acid
PubChem CID81451719
Molecular FormulaC9H15NO4S
Molecular Weight233.29 g/mol
Exact Mass233.07
IUPAC Name2-hydroxy-3-[(2-methylthiolane-2-carbonyl)amino]propanoic acid
SMILESCC1(C(=O)NCC(O)C(=O)O)CCCS1
InChIInChI=1S/C9H15NO4S/c1-9(3-2-4-15-9)8(14)10-5-6(11)7(12)13/h6,11H,2-5H2,1H3,(H,10,14)(H,12,13)
InChIKeyLYMDYCUIEPMHQE-UHFFFAOYSA-N
XLogP-0.17
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.29
LogP ≤ 5-0.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-[(2-methylthiolane-2-carbonyl)amino]propanoic acid?
The IUPAC name of 2-hydroxy-3-[(2-methylthiolane-2-carbonyl)amino]propanoic acid (CID 81451719) is 2-hydroxy-3-[(2-methylthiolane-2-carbonyl)amino]propanoic acid.
What is the SMILES notation for 2-hydroxy-3-[(2-methylthiolane-2-carbonyl)amino]propanoic acid?
The canonical SMILES for 2-hydroxy-3-[(2-methylthiolane-2-carbonyl)amino]propanoic acid is CC1(C(=O)NCC(O)C(=O)O)CCCS1.
What is the InChIKey of 2-hydroxy-3-[(2-methylthiolane-2-carbonyl)amino]propanoic acid?
The InChIKey is LYMDYCUIEPMHQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO4S/c1-9(3-2-4-15-9)8(14)10-5-6(11)7(12)13/h6,11H,2-5H2,1H3,(H,10,14)(H,12,13).
What are the key properties of 2-hydroxy-3-[(2-methylthiolane-2-carbonyl)amino]propanoic acid?
2-hydroxy-3-[(2-methylthiolane-2-carbonyl)amino]propanoic acid has a molecular weight of 233.29 g/mol, XLogP of -0.17, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-[(2-methylthiolane-2-carbonyl)amino]propanoic acid is sourced from PubChem (CID 81451719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).