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

C14H27N3O4S2 — CID 18222853

IUPAC2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoic acid
SMILESCCC(C)C(NC(=O)C(N)CCSC)C(=O)NC(CS)C(=O)O
InChIInChI=1S/C14H27N3O4S2/c1-4-8(2)11(13(19)16-10(7-22)14(20)21)17-12(18)9(15)5-6-23-3/h8-11,22H,4-7,15H2,1-3H3,(H,16,19)(H,17,18)(H,20,21)
InChIKeyZEVPMOHYCQFWSE-UHFFFAOYSA-N
MW365.52 g/mol
LogP0.10
Rot. Bonds11

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

2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoic acid (PubChem CID 18222853) has the molecular formula C14H27N3O4S2 and a molecular weight of 365.52 g/mol. Its IUPAC name is 2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoic acid.

Molecular Properties

Compound Name2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoic acid
PubChem CID18222853
Molecular FormulaC14H27N3O4S2
Molecular Weight365.52 g/mol
Exact Mass365.14
IUPAC Name2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoic acid
SMILESCCC(C)C(NC(=O)C(N)CCSC)C(=O)NC(CS)C(=O)O
InChIInChI=1S/C14H27N3O4S2/c1-4-8(2)11(13(19)16-10(7-22)14(20)21)17-12(18)9(15)5-6-23-3/h8-11,22H,4-7,15H2,1-3H3,(H,16,19)(H,17,18)(H,20,21)
InChIKeyZEVPMOHYCQFWSE-UHFFFAOYSA-N
XLogP0.10
TPSA121.52 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.52
LogP ≤ 50.10
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoic acid with MolForge

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Related Compounds

2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoic acid
CID 18312023
2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18312031
2-[[2-[[4-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoic acid
CID 18311223
2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid
CID 18312029
2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18256273
2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylpentanoic acid
CID 19998408
6-amino-2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoic acid
CID 19997213
2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylpentanoyl]amino]-3-hydroxypropanoic acid
CID 18222864
(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]amino]butanedioic acid
CID 145456965
2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylbutanoyl]amino]-3-sulfanylpropanoic acid
CID 18223046
2-[[2-[[2-(2-aminopropanoylamino)-3-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-sulfanylpropanoic acid
CID 18236398
2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoic acid
CID 19997385

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoic acid?
The IUPAC name of 2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoic acid (CID 18222853) is 2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoic acid.
What is the SMILES notation for 2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoic acid?
The canonical SMILES for 2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoic acid is CCC(C)C(NC(=O)C(N)CCSC)C(=O)NC(CS)C(=O)O.
What is the InChIKey of 2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoic acid?
The InChIKey is ZEVPMOHYCQFWSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3O4S2/c1-4-8(2)11(13(19)16-10(7-22)14(20)21)17-12(18)9(15)5-6-23-3/h8-11,22H,4-7,15H2,1-3H3,(H,16,19)(H,17,18)(H,20,21).
What are the key properties of 2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoic acid?
2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoic acid has a molecular weight of 365.52 g/mol, XLogP of 0.10, 11 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-methylpentanoyl]amino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 18222853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).