2-[(2,2-dimethylpropanoylamino)methylamino]-3-sulfanylpropanoic acid

C9H18N2O3S — CID 21121295

IUPAC2-[(2,2-dimethylpropanoylamino)methylamino]-3-sulfanylpropanoic acid
SMILESCC(C)(C)C(=O)NCNC(CS)C(=O)O
InChIInChI=1S/C9H18N2O3S/c1-9(2,3)8(14)11-5-10-6(4-15)7(12)13/h6,10,15H,4-5H2,1-3H3,(H,11,14)(H,12,13)
InChIKeyUBENVAHPSYMDLE-UHFFFAOYSA-N
MW234.32 g/mol
LogP0.08
Rot. Bonds5

About 2-[(2,2-dimethylpropanoylamino)methylamino]-3-sulfanylpropanoic acid

2-[(2,2-dimethylpropanoylamino)methylamino]-3-sulfanylpropanoic acid (PubChem CID 21121295) has the molecular formula C9H18N2O3S and a molecular weight of 234.32 g/mol. Its IUPAC name is 2-[(2,2-dimethylpropanoylamino)methylamino]-3-sulfanylpropanoic acid.

Molecular Properties

Compound Name2-[(2,2-dimethylpropanoylamino)methylamino]-3-sulfanylpropanoic acid
PubChem CID21121295
Molecular FormulaC9H18N2O3S
Molecular Weight234.32 g/mol
Exact Mass234.10
IUPAC Name2-[(2,2-dimethylpropanoylamino)methylamino]-3-sulfanylpropanoic acid
SMILESCC(C)(C)C(=O)NCNC(CS)C(=O)O
InChIInChI=1S/C9H18N2O3S/c1-9(2,3)8(14)11-5-10-6(4-15)7(12)13/h6,10,15H,4-5H2,1-3H3,(H,11,14)(H,12,13)
InChIKeyUBENVAHPSYMDLE-UHFFFAOYSA-N
XLogP0.08
TPSA78.43 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.32
LogP ≤ 50.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 2-[(2,2-dimethylpropanoylamino)methylamino]-3-sulfanylpropanoic 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-[(2-methyl-2-sulfanylpropanoyl)amino]-3-sulfanylpropanoic acid
CID 2459
(2R)-3-sulfanyl-2-[[3,3,3-trideuterio-2-sulfanyl-2-(trideuteriomethyl)propanoyl]amino]propanoic acid
CID 169435121
2-[[(1-carboxy-2-sulfanylethyl)amino]methyl]propanedioic acid
CID 87237898
(2S)-2-(2-methylpropylamino)-3-sulfanylpropanoic acid;hydrochloride
CID 87312397
(2R)-2-(iodoamino)-3-sulfanylpropanoic acid
CID 142742192
2-(2-aminopropylamino)-3-sulfanylpropanoic acid
CID 23341045
3-(2,2-dimethylpropanoylamino)-2-hydroxypropanoic acid
CID 66166212
ethane;N-ethyl-2,2-dimethylpropanamide
CID 142466715
(2S)-2-acetamido-3-sulfanylpropanoic acid;bis((2R)-2-acetamido-3-sulfanylpropanoic acid)
CID 87596071
(2R)-2-(3-methylbut-3-enylamino)-3-sulfanylpropanoic acid
CID 141061512
(2R)-2-[(2-methyl-2-sulfanylpropanoyl)amino]-4-sulfanylbutanoic acid
CID 14969956
(2S)-2-(nonylamino)-3-sulfanylpropanoic acid
CID 135373067

Frequently Asked Questions

What is the IUPAC name of 2-[(2,2-dimethylpropanoylamino)methylamino]-3-sulfanylpropanoic acid?
The IUPAC name of 2-[(2,2-dimethylpropanoylamino)methylamino]-3-sulfanylpropanoic acid (CID 21121295) is 2-[(2,2-dimethylpropanoylamino)methylamino]-3-sulfanylpropanoic acid.
What is the SMILES notation for 2-[(2,2-dimethylpropanoylamino)methylamino]-3-sulfanylpropanoic acid?
The canonical SMILES for 2-[(2,2-dimethylpropanoylamino)methylamino]-3-sulfanylpropanoic acid is CC(C)(C)C(=O)NCNC(CS)C(=O)O.
What is the InChIKey of 2-[(2,2-dimethylpropanoylamino)methylamino]-3-sulfanylpropanoic acid?
The InChIKey is UBENVAHPSYMDLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O3S/c1-9(2,3)8(14)11-5-10-6(4-15)7(12)13/h6,10,15H,4-5H2,1-3H3,(H,11,14)(H,12,13).
What are the key properties of 2-[(2,2-dimethylpropanoylamino)methylamino]-3-sulfanylpropanoic acid?
2-[(2,2-dimethylpropanoylamino)methylamino]-3-sulfanylpropanoic acid has a molecular weight of 234.32 g/mol, XLogP of 0.08, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,2-dimethylpropanoylamino)methylamino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 21121295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).