2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylbutanoyl]amino]-3-sulfanylpropanoic acid

C13H25N3O4S2 — CID 18223046

IUPAC2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylbutanoyl]amino]-3-sulfanylpropanoic acid
SMILESCSCCC(N)C(=O)NC(C(=O)NC(CS)C(=O)O)C(C)C
InChIInChI=1S/C13H25N3O4S2/c1-7(2)10(12(18)15-9(6-21)13(19)20)16-11(17)8(14)4-5-22-3/h7-10,21H,4-6,14H2,1-3H3,(H,15,18)(H,16,17)(H,19,20)
InChIKeyMFDDVIJCQYOOES-UHFFFAOYSA-N
MW351.49 g/mol
LogP-0.29
Rot. Bonds10

About 2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylbutanoyl]amino]-3-sulfanylpropanoic acid

2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylbutanoyl]amino]-3-sulfanylpropanoic acid (PubChem CID 18223046) has the molecular formula C13H25N3O4S2 and a molecular weight of 351.49 g/mol. Its IUPAC name is 2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylbutanoyl]amino]-3-sulfanylpropanoic acid.

Molecular Properties

Compound Name2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylbutanoyl]amino]-3-sulfanylpropanoic acid
PubChem CID18223046
Molecular FormulaC13H25N3O4S2
Molecular Weight351.49 g/mol
Exact Mass351.13
IUPAC Name2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylbutanoyl]amino]-3-sulfanylpropanoic acid
SMILESCSCCC(N)C(=O)NC(C(=O)NC(CS)C(=O)O)C(C)C
InChIInChI=1S/C13H25N3O4S2/c1-7(2)10(12(18)15-9(6-21)13(19)20)16-11(17)8(14)4-5-22-3/h7-10,21H,4-6,14H2,1-3H3,(H,15,18)(H,16,17)(H,19,20)
InChIKeyMFDDVIJCQYOOES-UHFFFAOYSA-N
XLogP-0.29
TPSA121.52 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.49
LogP ≤ 5-0.29
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]-3-sulfanylpropanoic acid
CID 19998703
2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoic acid
CID 18312098
2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoic acid
CID 18222853
2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-sulfanylpropanoic acid
CID 18484598
2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoic acid
CID 18312023
2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid
CID 18223052
(2S,3R)-2-[[(2R)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoic acid
CID 71471770
2-[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylbutanoyl]amino]propanoylamino]-4-methylsulfanylbutanoic acid
CID 18262079
2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoic acid
CID 19997605
2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18312031
2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]butanedioic acid
CID 18262309
2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoic acid
CID 18312143

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylbutanoyl]amino]-3-sulfanylpropanoic acid?
The IUPAC name of 2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylbutanoyl]amino]-3-sulfanylpropanoic acid (CID 18223046) is 2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylbutanoyl]amino]-3-sulfanylpropanoic acid.
What is the SMILES notation for 2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylbutanoyl]amino]-3-sulfanylpropanoic acid?
The canonical SMILES for 2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylbutanoyl]amino]-3-sulfanylpropanoic acid is CSCCC(N)C(=O)NC(C(=O)NC(CS)C(=O)O)C(C)C.
What is the InChIKey of 2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylbutanoyl]amino]-3-sulfanylpropanoic acid?
The InChIKey is MFDDVIJCQYOOES-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O4S2/c1-7(2)10(12(18)15-9(6-21)13(19)20)16-11(17)8(14)4-5-22-3/h7-10,21H,4-6,14H2,1-3H3,(H,15,18)(H,16,17)(H,19,20).
What are the key properties of 2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylbutanoyl]amino]-3-sulfanylpropanoic acid?
2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylbutanoyl]amino]-3-sulfanylpropanoic acid has a molecular weight of 351.49 g/mol, XLogP of -0.29, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylbutanoyl]amino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 18223046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).