2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoic acid

C15H28N4O5S — CID 18219215

IUPAC2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoic acid
SMILESCSCCC(NC(=O)C(N)CC(N)=O)C(=O)NC(CC(C)C)C(=O)O
InChIInChI=1S/C15H28N4O5S/c1-8(2)6-11(15(23)24)19-14(22)10(4-5-25-3)18-13(21)9(16)7-12(17)20/h8-11H,4-7,16H2,1-3H3,(H2,17,20)(H,18,21)(H,19,22)(H,23,24)
InChIKeyAEZCCDMZZJOGII-UHFFFAOYSA-N
MW376.48 g/mol
LogP-0.96
Rot. Bonds12

About 2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoic acid

2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoic acid (PubChem CID 18219215) has the molecular formula C15H28N4O5S and a molecular weight of 376.48 g/mol. Its IUPAC name is 2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoic acid
PubChem CID18219215
Molecular FormulaC15H28N4O5S
Molecular Weight376.48 g/mol
Exact Mass376.18
IUPAC Name2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoic acid
SMILESCSCCC(NC(=O)C(N)CC(N)=O)C(=O)NC(CC(C)C)C(=O)O
InChIInChI=1S/C15H28N4O5S/c1-8(2)6-11(15(23)24)19-14(22)10(4-5-25-3)18-13(21)9(16)7-12(17)20/h8-11H,4-7,16H2,1-3H3,(H2,17,20)(H,18,21)(H,19,22)(H,23,24)
InChIKeyAEZCCDMZZJOGII-UHFFFAOYSA-N
XLogP-0.96
TPSA164.61 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.48
LogP ≤ 5-0.96
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze 2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoic acid with MolForge

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Related Compounds

2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 22657075
2-[[3-carboxy-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylsulfanylbutanoyl]amino]propanoyl]amino]-4-methylpentanoic acid
CID 22656935
2-[[2-[[3-carboxy-2-[(2,4-diamino-4-oxobutanoyl)amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoic acid
CID 22653525
2-[[4-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoic acid
CID 18299190
2-[[2-[[4-amino-2-[(2-amino-3-carboxypropanoyl)amino]-4-oxobutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoic acid
CID 18247553
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 18299348
5-[(1-carboxy-3-methylsulfanylpropyl)amino]-4-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid
CID 22656182
2-[[2-[[5-amino-2-[(2-amino-3-carboxypropanoyl)amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoic acid
CID 18249149
2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-4-methylpentanoic acid
CID 22657015
2-[[2-[[4-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoic acid
CID 18477815
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoyl]amino]propanoyl]amino]-3-hydroxypropanoic acid
CID 11505860
2-[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylsulfanylbutanoyl]amino]propanoylamino]-4-methylpentanoic acid
CID 18299150

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoic acid?
The IUPAC name of 2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoic acid (CID 18219215) is 2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoic acid?
The canonical SMILES for 2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoic acid is CSCCC(NC(=O)C(N)CC(N)=O)C(=O)NC(CC(C)C)C(=O)O.
What is the InChIKey of 2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoic acid?
The InChIKey is AEZCCDMZZJOGII-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N4O5S/c1-8(2)6-11(15(23)24)19-14(22)10(4-5-25-3)18-13(21)9(16)7-12(17)20/h8-11H,4-7,16H2,1-3H3,(H2,17,20)(H,18,21)(H,19,22)(H,23,24).
What are the key properties of 2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoic acid?
2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoic acid has a molecular weight of 376.48 g/mol, XLogP of -0.96, 12 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 18219215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).