2-methyl-3-(2-thiomorpholin-4-ylethylcarbamoylamino)propanoic acid

C11H21N3O3S — CID 114173902

IUPAC2-methyl-3-(2-thiomorpholin-4-ylethylcarbamoylamino)propanoic acid
SMILESCC(CNC(=O)NCCN1CCSCC1)C(=O)O
InChIInChI=1S/C11H21N3O3S/c1-9(10(15)16)8-13-11(17)12-2-3-14-4-6-18-7-5-14/h9H,2-8H2,1H3,(H,15,16)(H2,12,13,17)
InChIKeyNWBLXLJJUPBLPJ-UHFFFAOYSA-N
MW275.37 g/mol
LogP0.06
Rot. Bonds6

About 2-methyl-3-(2-thiomorpholin-4-ylethylcarbamoylamino)propanoic acid

2-methyl-3-(2-thiomorpholin-4-ylethylcarbamoylamino)propanoic acid (PubChem CID 114173902) has the molecular formula C11H21N3O3S and a molecular weight of 275.37 g/mol. Its IUPAC name is 2-methyl-3-(2-thiomorpholin-4-ylethylcarbamoylamino)propanoic acid.

Molecular Properties

Compound Name2-methyl-3-(2-thiomorpholin-4-ylethylcarbamoylamino)propanoic acid
PubChem CID114173902
Molecular FormulaC11H21N3O3S
Molecular Weight275.37 g/mol
Exact Mass275.13
IUPAC Name2-methyl-3-(2-thiomorpholin-4-ylethylcarbamoylamino)propanoic acid
SMILESCC(CNC(=O)NCCN1CCSCC1)C(=O)O
InChIInChI=1S/C11H21N3O3S/c1-9(10(15)16)8-13-11(17)12-2-3-14-4-6-18-7-5-14/h9H,2-8H2,1H3,(H,15,16)(H2,12,13,17)
InChIKeyNWBLXLJJUPBLPJ-UHFFFAOYSA-N
XLogP0.06
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.37
LogP ≤ 50.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-methyl-3-(2-thiomorpholin-4-ylethylcarbamoylamino)propanoic 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-thiomorpholin-4-ylethylcarbamoylamino)pentanoic acid
CID 106326229
2-methyl-3-(2-thiomorpholin-4-ylethylcarbamoylamino)butanoic acid
CID 114173928
3-[(2-thiomorpholin-4-ylethylcarbamoylamino)methyl]pentanoic acid
CID 106326379
2-hydroxy-4-(2-thiomorpholin-4-ylethylcarbamoylamino)butanoic acid
CID 114173920
3-methoxy-2-(2-thiomorpholin-4-ylethylcarbamoylamino)propanoic acid
CID 106326224
2-(2-thiomorpholin-4-ylethylcarbamoylamino)pentanedioic acid
CID 106326231
2-methyl-5-(2-pyrrolidin-1-ylethylcarbamoylamino)pentanoic acid
CID 104686613
2-amino-3-methyl-N-(2-thiomorpholin-4-ylethyl)butanamide
CID 103813658
2-methyl-4-(2-piperazin-1-ylethylcarbamoylamino)butanoic acid
CID 80540814
(2S)-2-amino-N-(2-thiomorpholin-4-ylethyl)butanamide
CID 103813710
1-(2-thiomorpholin-4-ylethylcarbamoylamino)cyclobutane-1-carboxylic acid
CID 114173937
3-methyl-4-(2-piperidin-1-ylethylcarbamoylamino)butanoic acid
CID 81069421

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(2-thiomorpholin-4-ylethylcarbamoylamino)propanoic acid?
The IUPAC name of 2-methyl-3-(2-thiomorpholin-4-ylethylcarbamoylamino)propanoic acid (CID 114173902) is 2-methyl-3-(2-thiomorpholin-4-ylethylcarbamoylamino)propanoic acid.
What is the SMILES notation for 2-methyl-3-(2-thiomorpholin-4-ylethylcarbamoylamino)propanoic acid?
The canonical SMILES for 2-methyl-3-(2-thiomorpholin-4-ylethylcarbamoylamino)propanoic acid is CC(CNC(=O)NCCN1CCSCC1)C(=O)O.
What is the InChIKey of 2-methyl-3-(2-thiomorpholin-4-ylethylcarbamoylamino)propanoic acid?
The InChIKey is NWBLXLJJUPBLPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3O3S/c1-9(10(15)16)8-13-11(17)12-2-3-14-4-6-18-7-5-14/h9H,2-8H2,1H3,(H,15,16)(H2,12,13,17).
What are the key properties of 2-methyl-3-(2-thiomorpholin-4-ylethylcarbamoylamino)propanoic acid?
2-methyl-3-(2-thiomorpholin-4-ylethylcarbamoylamino)propanoic acid has a molecular weight of 275.37 g/mol, XLogP of 0.06, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(2-thiomorpholin-4-ylethylcarbamoylamino)propanoic acid is sourced from PubChem (CID 114173902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).