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

C13H25N3O3S2 — CID 46882206

IUPAC(2S)-4-methyl-2-[[(2S)-4-methylsulfanyl-2-[(2-sulfanylacetyl)amino]butanoyl]amino]pentanamide
SMILESCSCC[C@H](NC(=O)CS)C(=O)N[C@@H](CC(C)C)C(N)=O
InChIInChI=1S/C13H25N3O3S2/c1-8(2)6-10(12(14)18)16-13(19)9(4-5-21-3)15-11(17)7-20/h8-10,20H,4-7H2,1-3H3,(H2,14,18)(H,15,17)(H,16,19)/t9-,10-/m0/s1
InChIKeyIPTYSJLEWBEXSY-UWVGGRQHSA-N
MW335.50 g/mol
LogP0.17
Rot. Bonds10

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

(2S)-4-methyl-2-[[(2S)-4-methylsulfanyl-2-[(2-sulfanylacetyl)amino]butanoyl]amino]pentanamide (PubChem CID 46882206) has the molecular formula C13H25N3O3S2 and a molecular weight of 335.50 g/mol. Its IUPAC name is (2S)-4-methyl-2-[[(2S)-4-methylsulfanyl-2-[(2-sulfanylacetyl)amino]butanoyl]amino]pentanamide.

Molecular Properties

Compound Name(2S)-4-methyl-2-[[(2S)-4-methylsulfanyl-2-[(2-sulfanylacetyl)amino]butanoyl]amino]pentanamide
PubChem CID46882206
Molecular FormulaC13H25N3O3S2
Molecular Weight335.50 g/mol
Exact Mass335.13
IUPAC Name(2S)-4-methyl-2-[[(2S)-4-methylsulfanyl-2-[(2-sulfanylacetyl)amino]butanoyl]amino]pentanamide
SMILESCSCC[C@H](NC(=O)CS)C(=O)N[C@@H](CC(C)C)C(N)=O
InChIInChI=1S/C13H25N3O3S2/c1-8(2)6-10(12(14)18)16-13(19)9(4-5-21-3)15-11(17)7-20/h8-10,20H,4-7H2,1-3H3,(H2,14,18)(H,15,17)(H,16,19)/t9-,10-/m0/s1
InChIKeyIPTYSJLEWBEXSY-UWVGGRQHSA-N
XLogP0.17
TPSA101.29 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.50
LogP ≤ 50.17
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)-4-methyl-2-[[(2S)-4-methylsulfanyl-2-[(2-sulfanylacetyl)amino]butanoyl]amino]pentanamide?
The IUPAC name of (2S)-4-methyl-2-[[(2S)-4-methylsulfanyl-2-[(2-sulfanylacetyl)amino]butanoyl]amino]pentanamide (CID 46882206) is (2S)-4-methyl-2-[[(2S)-4-methylsulfanyl-2-[(2-sulfanylacetyl)amino]butanoyl]amino]pentanamide.
What is the SMILES notation for (2S)-4-methyl-2-[[(2S)-4-methylsulfanyl-2-[(2-sulfanylacetyl)amino]butanoyl]amino]pentanamide?
The canonical SMILES for (2S)-4-methyl-2-[[(2S)-4-methylsulfanyl-2-[(2-sulfanylacetyl)amino]butanoyl]amino]pentanamide is CSCC[C@H](NC(=O)CS)C(=O)N[C@@H](CC(C)C)C(N)=O.
What is the InChIKey of (2S)-4-methyl-2-[[(2S)-4-methylsulfanyl-2-[(2-sulfanylacetyl)amino]butanoyl]amino]pentanamide?
The InChIKey is IPTYSJLEWBEXSY-UWVGGRQHSA-N. The full InChI is InChI=1S/C13H25N3O3S2/c1-8(2)6-10(12(14)18)16-13(19)9(4-5-21-3)15-11(17)7-20/h8-10,20H,4-7H2,1-3H3,(H2,14,18)(H,15,17)(H,16,19)/t9-,10-/m0/s1.
What are the key properties of (2S)-4-methyl-2-[[(2S)-4-methylsulfanyl-2-[(2-sulfanylacetyl)amino]butanoyl]amino]pentanamide?
(2S)-4-methyl-2-[[(2S)-4-methylsulfanyl-2-[(2-sulfanylacetyl)amino]butanoyl]amino]pentanamide has a molecular weight of 335.50 g/mol, XLogP of 0.17, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methyl-2-[[(2S)-4-methylsulfanyl-2-[(2-sulfanylacetyl)amino]butanoyl]amino]pentanamide is sourced from PubChem (CID 46882206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).