(2S)-3-methyl-2-[[(2S)-3-methyl-2-[(2-sulfanylacetyl)amino]butanoyl]amino]butanamide

C12H23N3O3S — CID 46882379

IUPAC(2S)-3-methyl-2-[[(2S)-3-methyl-2-[(2-sulfanylacetyl)amino]butanoyl]amino]butanamide
SMILESCC(C)[C@H](NC(=O)[C@@H](NC(=O)CS)C(C)C)C(N)=O
InChIInChI=1S/C12H23N3O3S/c1-6(2)9(11(13)17)15-12(18)10(7(3)4)14-8(16)5-19/h6-7,9-10,19H,5H2,1-4H3,(H2,13,17)(H,14,16)(H,15,18)/t9-,10-/m0/s1
InChIKeyHZTPOAPCICWCII-UWVGGRQHSA-N
MW289.40 g/mol
LogP-0.32
Rot. Bonds7

About (2S)-3-methyl-2-[[(2S)-3-methyl-2-[(2-sulfanylacetyl)amino]butanoyl]amino]butanamide

(2S)-3-methyl-2-[[(2S)-3-methyl-2-[(2-sulfanylacetyl)amino]butanoyl]amino]butanamide (PubChem CID 46882379) has the molecular formula C12H23N3O3S and a molecular weight of 289.40 g/mol. Its IUPAC name is (2S)-3-methyl-2-[[(2S)-3-methyl-2-[(2-sulfanylacetyl)amino]butanoyl]amino]butanamide.

Molecular Properties

Compound Name(2S)-3-methyl-2-[[(2S)-3-methyl-2-[(2-sulfanylacetyl)amino]butanoyl]amino]butanamide
PubChem CID46882379
Molecular FormulaC12H23N3O3S
Molecular Weight289.40 g/mol
Exact Mass289.15
IUPAC Name(2S)-3-methyl-2-[[(2S)-3-methyl-2-[(2-sulfanylacetyl)amino]butanoyl]amino]butanamide
SMILESCC(C)[C@H](NC(=O)[C@@H](NC(=O)CS)C(C)C)C(N)=O
InChIInChI=1S/C12H23N3O3S/c1-6(2)9(11(13)17)15-12(18)10(7(3)4)14-8(16)5-19/h6-7,9-10,19H,5H2,1-4H3,(H2,13,17)(H,14,16)(H,15,18)/t9-,10-/m0/s1
InChIKeyHZTPOAPCICWCII-UWVGGRQHSA-N
XLogP-0.32
TPSA101.29 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 5-0.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (2S)-3-methyl-2-[[(2S)-3-methyl-2-[(2-sulfanylacetyl)amino]butanoyl]amino]butanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[[(2S)-3-methyl-2-[(2-sulfanylacetyl)amino]butanoyl]amino]butanamide?
The IUPAC name of (2S)-3-methyl-2-[[(2S)-3-methyl-2-[(2-sulfanylacetyl)amino]butanoyl]amino]butanamide (CID 46882379) is (2S)-3-methyl-2-[[(2S)-3-methyl-2-[(2-sulfanylacetyl)amino]butanoyl]amino]butanamide.
What is the SMILES notation for (2S)-3-methyl-2-[[(2S)-3-methyl-2-[(2-sulfanylacetyl)amino]butanoyl]amino]butanamide?
The canonical SMILES for (2S)-3-methyl-2-[[(2S)-3-methyl-2-[(2-sulfanylacetyl)amino]butanoyl]amino]butanamide is CC(C)[C@H](NC(=O)[C@@H](NC(=O)CS)C(C)C)C(N)=O.
What is the InChIKey of (2S)-3-methyl-2-[[(2S)-3-methyl-2-[(2-sulfanylacetyl)amino]butanoyl]amino]butanamide?
The InChIKey is HZTPOAPCICWCII-UWVGGRQHSA-N. The full InChI is InChI=1S/C12H23N3O3S/c1-6(2)9(11(13)17)15-12(18)10(7(3)4)14-8(16)5-19/h6-7,9-10,19H,5H2,1-4H3,(H2,13,17)(H,14,16)(H,15,18)/t9-,10-/m0/s1.
What are the key properties of (2S)-3-methyl-2-[[(2S)-3-methyl-2-[(2-sulfanylacetyl)amino]butanoyl]amino]butanamide?
(2S)-3-methyl-2-[[(2S)-3-methyl-2-[(2-sulfanylacetyl)amino]butanoyl]amino]butanamide has a molecular weight of 289.40 g/mol, XLogP of -0.32, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[[(2S)-3-methyl-2-[(2-sulfanylacetyl)amino]butanoyl]amino]butanamide is sourced from PubChem (CID 46882379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).