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

C12H23N3O3S — CID 114173928

IUPAC2-methyl-3-(2-thiomorpholin-4-ylethylcarbamoylamino)butanoic acid
SMILESCC(NC(=O)NCCN1CCSCC1)C(C)C(=O)O
InChIInChI=1S/C12H23N3O3S/c1-9(11(16)17)10(2)14-12(18)13-3-4-15-5-7-19-8-6-15/h9-10H,3-8H2,1-2H3,(H,16,17)(H2,13,14,18)
InChIKeyAKSRLJSMVAVVIB-UHFFFAOYSA-N
MW289.40 g/mol
LogP0.44
Rot. Bonds6

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

2-methyl-3-(2-thiomorpholin-4-ylethylcarbamoylamino)butanoic acid (PubChem CID 114173928) has the molecular formula C12H23N3O3S and a molecular weight of 289.40 g/mol. Its IUPAC name is 2-methyl-3-(2-thiomorpholin-4-ylethylcarbamoylamino)butanoic acid.

Molecular Properties

Compound Name2-methyl-3-(2-thiomorpholin-4-ylethylcarbamoylamino)butanoic acid
PubChem CID114173928
Molecular FormulaC12H23N3O3S
Molecular Weight289.40 g/mol
Exact Mass289.15
IUPAC Name2-methyl-3-(2-thiomorpholin-4-ylethylcarbamoylamino)butanoic acid
SMILESCC(NC(=O)NCCN1CCSCC1)C(C)C(=O)O
InChIInChI=1S/C12H23N3O3S/c1-9(11(16)17)10(2)14-12(18)13-3-4-15-5-7-19-8-6-15/h9-10H,3-8H2,1-2H3,(H,16,17)(H2,13,14,18)
InChIKeyAKSRLJSMVAVVIB-UHFFFAOYSA-N
XLogP0.44
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 50.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-methyl-3-(2-thiomorpholin-4-ylethylcarbamoylamino)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

2-methyl-3-(2-thiomorpholin-4-ylethylcarbamoylamino)propanoic acid
CID 114173902
3-methoxy-2-(2-thiomorpholin-4-ylethylcarbamoylamino)propanoic acid
CID 106326224
2-hydroxy-4-(2-thiomorpholin-4-ylethylcarbamoylamino)butanoic acid
CID 114173920
2-(2-thiomorpholin-4-ylethylcarbamoylamino)pentanedioic acid
CID 106326231
2-methyl-5-(2-thiomorpholin-4-ylethylcarbamoylamino)pentanoic acid
CID 106326229
2-amino-3-methyl-N-(2-thiomorpholin-4-ylethyl)butanamide
CID 103813658
3-[(2-thiomorpholin-4-ylethylcarbamoylamino)methyl]pentanoic acid
CID 106326379
(2S,3R)-3-hydroxy-2-(2-piperazin-1-ylethylcarbamoylamino)butanoic acid
CID 104965957
(2S)-2-amino-N-(2-thiomorpholin-4-ylethyl)butanamide
CID 103813710
N-propan-2-yl-3-(2-thiomorpholin-4-ylethylamino)propanamide
CID 106325729
(2S)-2-amino-N-(2-thiomorpholin-4-ylethyl)pentanamide
CID 106325399
ethyl 2-(2-thiomorpholin-4-ylethylamino)propanoate
CID 106325112

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(2-thiomorpholin-4-ylethylcarbamoylamino)butanoic acid?
The IUPAC name of 2-methyl-3-(2-thiomorpholin-4-ylethylcarbamoylamino)butanoic acid (CID 114173928) is 2-methyl-3-(2-thiomorpholin-4-ylethylcarbamoylamino)butanoic acid.
What is the SMILES notation for 2-methyl-3-(2-thiomorpholin-4-ylethylcarbamoylamino)butanoic acid?
The canonical SMILES for 2-methyl-3-(2-thiomorpholin-4-ylethylcarbamoylamino)butanoic acid is CC(NC(=O)NCCN1CCSCC1)C(C)C(=O)O.
What is the InChIKey of 2-methyl-3-(2-thiomorpholin-4-ylethylcarbamoylamino)butanoic acid?
The InChIKey is AKSRLJSMVAVVIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O3S/c1-9(11(16)17)10(2)14-12(18)13-3-4-15-5-7-19-8-6-15/h9-10H,3-8H2,1-2H3,(H,16,17)(H2,13,14,18).
What are the key properties of 2-methyl-3-(2-thiomorpholin-4-ylethylcarbamoylamino)butanoic acid?
2-methyl-3-(2-thiomorpholin-4-ylethylcarbamoylamino)butanoic acid has a molecular weight of 289.40 g/mol, XLogP of 0.44, 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)butanoic acid is sourced from PubChem (CID 114173928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).