3-[(2-thiomorpholin-4-ylethylcarbamoylamino)methyl]pentanoic acid

C13H25N3O3S — CID 106326379

IUPAC3-[(2-thiomorpholin-4-ylethylcarbamoylamino)methyl]pentanoic acid
SMILESCCC(CNC(=O)NCCN1CCSCC1)CC(=O)O
InChIInChI=1S/C13H25N3O3S/c1-2-11(9-12(17)18)10-15-13(19)14-3-4-16-5-7-20-8-6-16/h11H,2-10H2,1H3,(H,17,18)(H2,14,15,19)
InChIKeyRRVULUOGACBUML-UHFFFAOYSA-N
MW303.43 g/mol
LogP0.84
Rot. Bonds8

About 3-[(2-thiomorpholin-4-ylethylcarbamoylamino)methyl]pentanoic acid

3-[(2-thiomorpholin-4-ylethylcarbamoylamino)methyl]pentanoic acid (PubChem CID 106326379) has the molecular formula C13H25N3O3S and a molecular weight of 303.43 g/mol. Its IUPAC name is 3-[(2-thiomorpholin-4-ylethylcarbamoylamino)methyl]pentanoic acid.

Molecular Properties

Compound Name3-[(2-thiomorpholin-4-ylethylcarbamoylamino)methyl]pentanoic acid
PubChem CID106326379
Molecular FormulaC13H25N3O3S
Molecular Weight303.43 g/mol
Exact Mass303.16
IUPAC Name3-[(2-thiomorpholin-4-ylethylcarbamoylamino)methyl]pentanoic acid
SMILESCCC(CNC(=O)NCCN1CCSCC1)CC(=O)O
InChIInChI=1S/C13H25N3O3S/c1-2-11(9-12(17)18)10-15-13(19)14-3-4-16-5-7-20-8-6-16/h11H,2-10H2,1H3,(H,17,18)(H2,14,15,19)
InChIKeyRRVULUOGACBUML-UHFFFAOYSA-N
XLogP0.84
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 50.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 3-[(2-thiomorpholin-4-ylethylcarbamoylamino)methyl]pentanoic 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

2-methyl-3-(2-thiomorpholin-4-ylethylcarbamoylamino)propanoic acid
CID 114173902
(2S)-2-amino-N-(2-thiomorpholin-4-ylethyl)butanamide
CID 103813710
3-[(3-methylbutylcarbamoylamino)methyl]pentanoic acid
CID 81072494
3-[[(2-methyl-3-pyrrolidin-1-ylpropyl)carbamoylamino]methyl]pentanoic acid
CID 81067259
3-methyl-4-(2-piperidin-1-ylethylcarbamoylamino)butanoic acid
CID 81069421
2-methyl-3-(2-thiomorpholin-4-ylethylcarbamoylamino)butanoic acid
CID 114173928
2-hydroxy-4-(2-thiomorpholin-4-ylethylcarbamoylamino)butanoic acid
CID 114173920
2-(2-thiomorpholin-4-ylethylcarbamoylamino)pentanedioic acid
CID 106326231
3-[[(4-propylpiperazine-1-carbonyl)amino]methyl]pentanoic acid
CID 81073349
2-methyl-5-(2-thiomorpholin-4-ylethylcarbamoylamino)pentanoic acid
CID 106326229
2-cyano-N-(2-thiomorpholin-4-ylethyl)butanamide
CID 106325478
3-methoxy-2-(2-thiomorpholin-4-ylethylcarbamoylamino)propanoic acid
CID 106326224

Frequently Asked Questions

What is the IUPAC name of 3-[(2-thiomorpholin-4-ylethylcarbamoylamino)methyl]pentanoic acid?
The IUPAC name of 3-[(2-thiomorpholin-4-ylethylcarbamoylamino)methyl]pentanoic acid (CID 106326379) is 3-[(2-thiomorpholin-4-ylethylcarbamoylamino)methyl]pentanoic acid.
What is the SMILES notation for 3-[(2-thiomorpholin-4-ylethylcarbamoylamino)methyl]pentanoic acid?
The canonical SMILES for 3-[(2-thiomorpholin-4-ylethylcarbamoylamino)methyl]pentanoic acid is CCC(CNC(=O)NCCN1CCSCC1)CC(=O)O.
What is the InChIKey of 3-[(2-thiomorpholin-4-ylethylcarbamoylamino)methyl]pentanoic acid?
The InChIKey is RRVULUOGACBUML-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O3S/c1-2-11(9-12(17)18)10-15-13(19)14-3-4-16-5-7-20-8-6-16/h11H,2-10H2,1H3,(H,17,18)(H2,14,15,19).
What are the key properties of 3-[(2-thiomorpholin-4-ylethylcarbamoylamino)methyl]pentanoic acid?
3-[(2-thiomorpholin-4-ylethylcarbamoylamino)methyl]pentanoic acid has a molecular weight of 303.43 g/mol, XLogP of 0.84, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-thiomorpholin-4-ylethylcarbamoylamino)methyl]pentanoic acid is sourced from PubChem (CID 106326379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).