2-hydroxy-4-(thiolane-2-carbonylamino)butanoic acid

C9H15NO4S — CID 107831935

IUPAC2-hydroxy-4-(thiolane-2-carbonylamino)butanoic acid
SMILESO=C(O)C(O)CCNC(=O)C1CCCS1
InChIInChI=1S/C9H15NO4S/c11-6(9(13)14)3-4-10-8(12)7-2-1-5-15-7/h6-7,11H,1-5H2,(H,10,12)(H,13,14)
InChIKeyVPHGVJASSWMJGT-UHFFFAOYSA-N
MW233.29 g/mol
LogP-0.17
Rot. Bonds5

About 2-hydroxy-4-(thiolane-2-carbonylamino)butanoic acid

2-hydroxy-4-(thiolane-2-carbonylamino)butanoic acid (PubChem CID 107831935) has the molecular formula C9H15NO4S and a molecular weight of 233.29 g/mol. Its IUPAC name is 2-hydroxy-4-(thiolane-2-carbonylamino)butanoic acid.

Molecular Properties

Compound Name2-hydroxy-4-(thiolane-2-carbonylamino)butanoic acid
PubChem CID107831935
Molecular FormulaC9H15NO4S
Molecular Weight233.29 g/mol
Exact Mass233.07
IUPAC Name2-hydroxy-4-(thiolane-2-carbonylamino)butanoic acid
SMILESO=C(O)C(O)CCNC(=O)C1CCCS1
InChIInChI=1S/C9H15NO4S/c11-6(9(13)14)3-4-10-8(12)7-2-1-5-15-7/h6-7,11H,1-5H2,(H,10,12)(H,13,14)
InChIKeyVPHGVJASSWMJGT-UHFFFAOYSA-N
XLogP-0.17
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
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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Related Compounds

N-(3-chlorobutyl)thiolane-2-carboxamide
CID 114302010
2-hydroxy-4-(thian-2-ylmethylcarbamoylamino)butanoic acid
CID 107840561
(2S)-4-(cycloheptanecarbonylamino)-2-hydroxybutanoic acid
CID 107834810
2-hydroxy-4-(thiolan-3-ylcarbamoylamino)butanoic acid
CID 107841461
2-methoxy-3-(thiolane-2-carbonylamino)propanoic acid
CID 106107998
(2S)-2-hydroxy-4-(thiolan-3-ylcarbamoylamino)butanoic acid
CID 107841463
N-(3-hydroxypropyl)thiane-2-carboxamide
CID 80595762
(2S)-2-hydroxy-4-(thian-4-ylmethylcarbamoylamino)butanoic acid
CID 107841141
N-butylthiane-2-carboxamide
CID 110848251
(2S)-4-[(1-acetylpiperidine-3-carbonyl)amino]-2-hydroxybutanoic acid
CID 107834670
N-(4-chlorobutyl)thiane-2-carboxamide
CID 106845450
(2R)-2-(thiolane-2-carbonylamino)hexanedioic acid
CID 107831322

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-4-(thiolane-2-carbonylamino)butanoic acid?
The IUPAC name of 2-hydroxy-4-(thiolane-2-carbonylamino)butanoic acid (CID 107831935) is 2-hydroxy-4-(thiolane-2-carbonylamino)butanoic acid.
What is the SMILES notation for 2-hydroxy-4-(thiolane-2-carbonylamino)butanoic acid?
The canonical SMILES for 2-hydroxy-4-(thiolane-2-carbonylamino)butanoic acid is O=C(O)C(O)CCNC(=O)C1CCCS1.
What is the InChIKey of 2-hydroxy-4-(thiolane-2-carbonylamino)butanoic acid?
The InChIKey is VPHGVJASSWMJGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO4S/c11-6(9(13)14)3-4-10-8(12)7-2-1-5-15-7/h6-7,11H,1-5H2,(H,10,12)(H,13,14).
What are the key properties of 2-hydroxy-4-(thiolane-2-carbonylamino)butanoic acid?
2-hydroxy-4-(thiolane-2-carbonylamino)butanoic acid has a molecular weight of 233.29 g/mol, XLogP of -0.17, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-4-(thiolane-2-carbonylamino)butanoic acid is sourced from PubChem (CID 107831935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).