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

C22H42N4O5S — CID 18302179

IUPAC2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoic acid
SMILESCCC(C)C(NC(=O)C(CCSC)NC(=O)C(NC(=O)C(N)CC(C)C)C(C)C)C(=O)O
InChIInChI=1S/C22H42N4O5S/c1-8-14(6)18(22(30)31)26-20(28)16(9-10-32-7)24-21(29)17(13(4)5)25-19(27)15(23)11-12(2)3/h12-18H,8-11,23H2,1-7H3,(H,24,29)(H,25,27)(H,26,28)(H,30,31)
InChIKeyGKRNEQYMBUJLAZ-UHFFFAOYSA-N
MW474.67 g/mol
LogP1.35
Rot. Bonds15

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

2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoic acid (PubChem CID 18302179) has the molecular formula C22H42N4O5S and a molecular weight of 474.67 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoic acid
PubChem CID18302179
Molecular FormulaC22H42N4O5S
Molecular Weight474.67 g/mol
Exact Mass474.29
IUPAC Name2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoic acid
SMILESCCC(C)C(NC(=O)C(CCSC)NC(=O)C(NC(=O)C(N)CC(C)C)C(C)C)C(=O)O
InChIInChI=1S/C22H42N4O5S/c1-8-14(6)18(22(30)31)26-20(28)16(9-10-32-7)24-21(29)17(13(4)5)25-19(27)15(23)11-12(2)3/h12-18H,8-11,23H2,1-7H3,(H,24,29)(H,25,27)(H,26,28)(H,30,31)
InChIKeyGKRNEQYMBUJLAZ-UHFFFAOYSA-N
XLogP1.35
TPSA150.62 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.67
LogP ≤ 51.35
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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

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Related Compounds

2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoic acid
CID 18299327
2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoic acid
CID 19998708
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoic acid
CID 18302189
2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoic acid
CID 19997909
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid
CID 18299328
2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid
CID 19998518
(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoic acid
CID 145456561
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoic acid
CID 18299533
5-amino-2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoic acid
CID 18299324
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoic acid
CID 18300721
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-methylpentanoic acid
CID 18299289
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoic acid
CID 22705469

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoic acid?
The IUPAC name of 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoic acid (CID 18302179) is 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoic acid.
What is the SMILES notation for 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoic acid?
The canonical SMILES for 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoic acid is CCC(C)C(NC(=O)C(CCSC)NC(=O)C(NC(=O)C(N)CC(C)C)C(C)C)C(=O)O.
What is the InChIKey of 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoic acid?
The InChIKey is GKRNEQYMBUJLAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42N4O5S/c1-8-14(6)18(22(30)31)26-20(28)16(9-10-32-7)24-21(29)17(13(4)5)25-19(27)15(23)11-12(2)3/h12-18H,8-11,23H2,1-7H3,(H,24,29)(H,25,27)(H,26,28)(H,30,31).
What are the key properties of 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoic acid?
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoic acid has a molecular weight of 474.67 g/mol, XLogP of 1.35, 15 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 18302179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).