2-(thiomorpholine-3-carbonylamino)butanoic acid

C9H16N2O3S — CID 82908141

IUPAC2-(thiomorpholine-3-carbonylamino)butanoic acid
SMILESCCC(NC(=O)C1CSCCN1)C(=O)O
InChIInChI=1S/C9H16N2O3S/c1-2-6(9(13)14)11-8(12)7-5-15-4-3-10-7/h6-7,10H,2-5H2,1H3,(H,11,12)(H,13,14)
InChIKeyVKLBEDDQDUOTGX-UHFFFAOYSA-N
MW232.30 g/mol
LogP-0.33
Rot. Bonds4

About 2-(thiomorpholine-3-carbonylamino)butanoic acid

2-(thiomorpholine-3-carbonylamino)butanoic acid (PubChem CID 82908141) has the molecular formula C9H16N2O3S and a molecular weight of 232.30 g/mol. Its IUPAC name is 2-(thiomorpholine-3-carbonylamino)butanoic acid.

Molecular Properties

Compound Name2-(thiomorpholine-3-carbonylamino)butanoic acid
PubChem CID82908141
Molecular FormulaC9H16N2O3S
Molecular Weight232.30 g/mol
Exact Mass232.09
IUPAC Name2-(thiomorpholine-3-carbonylamino)butanoic acid
SMILESCCC(NC(=O)C1CSCCN1)C(=O)O
InChIInChI=1S/C9H16N2O3S/c1-2-6(9(13)14)11-8(12)7-5-15-4-3-10-7/h6-7,10H,2-5H2,1H3,(H,11,12)(H,13,14)
InChIKeyVKLBEDDQDUOTGX-UHFFFAOYSA-N
XLogP-0.33
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.30
LogP ≤ 5-0.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-(thiomorpholine-3-carbonylamino)butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(3-ethylpentan-2-yl)thiomorpholine-3-carboxamide
CID 82916572
N-pentan-2-ylthiomorpholine-3-carboxamide
CID 82906662
2-methyl-3-(thiomorpholine-3-carbonylamino)propanoic acid
CID 82908166
2-[[(2R)-piperidine-2-carbonyl]amino]butanoic acid
CID 104913581
N-pent-1-yn-3-ylthiomorpholine-3-carboxamide
CID 106230343
3-(4-hydroxyphenyl)-2-(thiomorpholine-3-carbonylamino)propanoic acid
CID 82897866
N-(1-methoxybutan-2-yl)thiomorpholine-3-carboxamide
CID 82917888
(2S)-2-(1,3-thiazolidine-4-carbonylamino)pentanoic acid
CID 107565112
N-(3-methylbutan-2-yl)thiomorpholine-3-carboxamide
CID 82905472
(2S)-2-[(4-ethylpiperidine-2-carbonyl)amino]butanoic acid
CID 104921968
N-[1-(diethylamino)propan-2-yl]thiomorpholine-3-carboxamide
CID 82909094
methyl 2-(1,3-thiazolidine-4-carbonylamino)butanoate
CID 119281420

Frequently Asked Questions

What is the IUPAC name of 2-(thiomorpholine-3-carbonylamino)butanoic acid?
The IUPAC name of 2-(thiomorpholine-3-carbonylamino)butanoic acid (CID 82908141) is 2-(thiomorpholine-3-carbonylamino)butanoic acid.
What is the SMILES notation for 2-(thiomorpholine-3-carbonylamino)butanoic acid?
The canonical SMILES for 2-(thiomorpholine-3-carbonylamino)butanoic acid is CCC(NC(=O)C1CSCCN1)C(=O)O.
What is the InChIKey of 2-(thiomorpholine-3-carbonylamino)butanoic acid?
The InChIKey is VKLBEDDQDUOTGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O3S/c1-2-6(9(13)14)11-8(12)7-5-15-4-3-10-7/h6-7,10H,2-5H2,1H3,(H,11,12)(H,13,14).
What are the key properties of 2-(thiomorpholine-3-carbonylamino)butanoic acid?
2-(thiomorpholine-3-carbonylamino)butanoic acid has a molecular weight of 232.30 g/mol, XLogP of -0.33, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(thiomorpholine-3-carbonylamino)butanoic acid is sourced from PubChem (CID 82908141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).