2-methyl-5-(2-thiomorpholin-4-ylethylcarbamoylamino)pentanoic acid

C13H25N3O3S — CID 106326229

IUPAC2-methyl-5-(2-thiomorpholin-4-ylethylcarbamoylamino)pentanoic acid
SMILESCC(CCCNC(=O)NCCN1CCSCC1)C(=O)O
InChIInChI=1S/C13H25N3O3S/c1-11(12(17)18)3-2-4-14-13(19)15-5-6-16-7-9-20-10-8-16/h11H,2-10H2,1H3,(H,17,18)(H2,14,15,19)
InChIKeyCZBIKEHBBJPATB-UHFFFAOYSA-N
MW303.43 g/mol
LogP0.84
Rot. Bonds8

About 2-methyl-5-(2-thiomorpholin-4-ylethylcarbamoylamino)pentanoic acid

2-methyl-5-(2-thiomorpholin-4-ylethylcarbamoylamino)pentanoic acid (PubChem CID 106326229) has the molecular formula C13H25N3O3S and a molecular weight of 303.43 g/mol. Its IUPAC name is 2-methyl-5-(2-thiomorpholin-4-ylethylcarbamoylamino)pentanoic acid.

Molecular Properties

Compound Name2-methyl-5-(2-thiomorpholin-4-ylethylcarbamoylamino)pentanoic acid
PubChem CID106326229
Molecular FormulaC13H25N3O3S
Molecular Weight303.43 g/mol
Exact Mass303.16
IUPAC Name2-methyl-5-(2-thiomorpholin-4-ylethylcarbamoylamino)pentanoic acid
SMILESCC(CCCNC(=O)NCCN1CCSCC1)C(=O)O
InChIInChI=1S/C13H25N3O3S/c1-11(12(17)18)3-2-4-14-13(19)15-5-6-16-7-9-20-10-8-16/h11H,2-10H2,1H3,(H,17,18)(H2,14,15,19)
InChIKeyCZBIKEHBBJPATB-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

Computed Properties (RDKit)

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

Analyze 2-methyl-5-(2-thiomorpholin-4-ylethylcarbamoylamino)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-5-(2-pyrrolidin-1-ylethylcarbamoylamino)pentanoic acid
CID 104686613
2-methyl-3-(2-thiomorpholin-4-ylethylcarbamoylamino)propanoic acid
CID 114173902
2-hydroxy-4-(2-thiomorpholin-4-ylethylcarbamoylamino)butanoic acid
CID 114173920
2-methyl-4-(2-piperazin-1-ylethylcarbamoylamino)butanoic acid
CID 80540814
2-methyl-3-(2-thiomorpholin-4-ylethylcarbamoylamino)butanoic acid
CID 114173928
2-(2-thiomorpholin-4-ylethylcarbamoylamino)pentanedioic acid
CID 106326231
2-(2-thiomorpholin-4-ylethylamino)hexanoic acid
CID 106326003
3-methoxy-2-(2-thiomorpholin-4-ylethylcarbamoylamino)propanoic acid
CID 106326224
2-amino-3-methyl-N-(2-thiomorpholin-4-ylethyl)butanamide
CID 103813658
2-methyl-5-(propan-2-ylcarbamoylamino)pentanoic acid
CID 104682853
2-amino-N-(2-thiomorpholin-4-ylethyl)hexanamide
CID 113310726
3-[(2-thiomorpholin-4-ylethylcarbamoylamino)methyl]pentanoic acid
CID 106326379

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-(2-thiomorpholin-4-ylethylcarbamoylamino)pentanoic acid?
The IUPAC name of 2-methyl-5-(2-thiomorpholin-4-ylethylcarbamoylamino)pentanoic acid (CID 106326229) is 2-methyl-5-(2-thiomorpholin-4-ylethylcarbamoylamino)pentanoic acid.
What is the SMILES notation for 2-methyl-5-(2-thiomorpholin-4-ylethylcarbamoylamino)pentanoic acid?
The canonical SMILES for 2-methyl-5-(2-thiomorpholin-4-ylethylcarbamoylamino)pentanoic acid is CC(CCCNC(=O)NCCN1CCSCC1)C(=O)O.
What is the InChIKey of 2-methyl-5-(2-thiomorpholin-4-ylethylcarbamoylamino)pentanoic acid?
The InChIKey is CZBIKEHBBJPATB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O3S/c1-11(12(17)18)3-2-4-14-13(19)15-5-6-16-7-9-20-10-8-16/h11H,2-10H2,1H3,(H,17,18)(H2,14,15,19).
What are the key properties of 2-methyl-5-(2-thiomorpholin-4-ylethylcarbamoylamino)pentanoic acid?
2-methyl-5-(2-thiomorpholin-4-ylethylcarbamoylamino)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 2-methyl-5-(2-thiomorpholin-4-ylethylcarbamoylamino)pentanoic acid is sourced from PubChem (CID 106326229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).