(2S)-3-methyl-2-[[(2S)-4-methylsulfanyl-2-[(2-sulfanylacetyl)amino]butanoyl]amino]butanamide

C12H23N3O3S2 — CID 46882205

IUPAC(2S)-3-methyl-2-[[(2S)-4-methylsulfanyl-2-[(2-sulfanylacetyl)amino]butanoyl]amino]butanamide
SMILESCSCC[C@H](NC(=O)CS)C(=O)N[C@H](C(N)=O)C(C)C
InChIInChI=1S/C12H23N3O3S2/c1-7(2)10(11(13)17)15-12(18)8(4-5-20-3)14-9(16)6-19/h7-8,10,19H,4-6H2,1-3H3,(H2,13,17)(H,14,16)(H,15,18)/t8-,10-/m0/s1
InChIKeyVICICSWBAZDVMI-WPRPVWTQSA-N
MW321.47 g/mol
LogP-0.22
Rot. Bonds9

About (2S)-3-methyl-2-[[(2S)-4-methylsulfanyl-2-[(2-sulfanylacetyl)amino]butanoyl]amino]butanamide

(2S)-3-methyl-2-[[(2S)-4-methylsulfanyl-2-[(2-sulfanylacetyl)amino]butanoyl]amino]butanamide (PubChem CID 46882205) has the molecular formula C12H23N3O3S2 and a molecular weight of 321.47 g/mol. Its IUPAC name is (2S)-3-methyl-2-[[(2S)-4-methylsulfanyl-2-[(2-sulfanylacetyl)amino]butanoyl]amino]butanamide.

Molecular Properties

Compound Name(2S)-3-methyl-2-[[(2S)-4-methylsulfanyl-2-[(2-sulfanylacetyl)amino]butanoyl]amino]butanamide
PubChem CID46882205
Molecular FormulaC12H23N3O3S2
Molecular Weight321.47 g/mol
Exact Mass321.12
IUPAC Name(2S)-3-methyl-2-[[(2S)-4-methylsulfanyl-2-[(2-sulfanylacetyl)amino]butanoyl]amino]butanamide
SMILESCSCC[C@H](NC(=O)CS)C(=O)N[C@H](C(N)=O)C(C)C
InChIInChI=1S/C12H23N3O3S2/c1-7(2)10(11(13)17)15-12(18)8(4-5-20-3)14-9(16)6-19/h7-8,10,19H,4-6H2,1-3H3,(H2,13,17)(H,14,16)(H,15,18)/t8-,10-/m0/s1
InChIKeyVICICSWBAZDVMI-WPRPVWTQSA-N
XLogP-0.22
TPSA101.29 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.47
LogP ≤ 5-0.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[[(2S)-4-methylsulfanyl-2-[(2-sulfanylacetyl)amino]butanoyl]amino]butanamide?
The IUPAC name of (2S)-3-methyl-2-[[(2S)-4-methylsulfanyl-2-[(2-sulfanylacetyl)amino]butanoyl]amino]butanamide (CID 46882205) is (2S)-3-methyl-2-[[(2S)-4-methylsulfanyl-2-[(2-sulfanylacetyl)amino]butanoyl]amino]butanamide.
What is the SMILES notation for (2S)-3-methyl-2-[[(2S)-4-methylsulfanyl-2-[(2-sulfanylacetyl)amino]butanoyl]amino]butanamide?
The canonical SMILES for (2S)-3-methyl-2-[[(2S)-4-methylsulfanyl-2-[(2-sulfanylacetyl)amino]butanoyl]amino]butanamide is CSCC[C@H](NC(=O)CS)C(=O)N[C@H](C(N)=O)C(C)C.
What is the InChIKey of (2S)-3-methyl-2-[[(2S)-4-methylsulfanyl-2-[(2-sulfanylacetyl)amino]butanoyl]amino]butanamide?
The InChIKey is VICICSWBAZDVMI-WPRPVWTQSA-N. The full InChI is InChI=1S/C12H23N3O3S2/c1-7(2)10(11(13)17)15-12(18)8(4-5-20-3)14-9(16)6-19/h7-8,10,19H,4-6H2,1-3H3,(H2,13,17)(H,14,16)(H,15,18)/t8-,10-/m0/s1.
What are the key properties of (2S)-3-methyl-2-[[(2S)-4-methylsulfanyl-2-[(2-sulfanylacetyl)amino]butanoyl]amino]butanamide?
(2S)-3-methyl-2-[[(2S)-4-methylsulfanyl-2-[(2-sulfanylacetyl)amino]butanoyl]amino]butanamide has a molecular weight of 321.47 g/mol, XLogP of -0.22, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[[(2S)-4-methylsulfanyl-2-[(2-sulfanylacetyl)amino]butanoyl]amino]butanamide is sourced from PubChem (CID 46882205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).