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

C19H36N4O5S — CID 18310630

IUPAC2-[[2-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]propanoylamino]-3-methylbutanoyl]amino]-4-methylpentanoic acid
SMILESCSCCC(N)C(=O)NC(C)C(=O)NC(C(=O)NC(CC(C)C)C(=O)O)C(C)C
InChIInChI=1S/C19H36N4O5S/c1-10(2)9-14(19(27)28)22-18(26)15(11(3)4)23-16(24)12(5)21-17(25)13(20)7-8-29-6/h10-15H,7-9,20H2,1-6H3,(H,21,25)(H,22,26)(H,23,24)(H,27,28)
InChIKeyZGYTZNFPJIMDGT-UHFFFAOYSA-N
MW432.59 g/mol
LogP0.33
Rot. Bonds13

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

2-[[2-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]propanoylamino]-3-methylbutanoyl]amino]-4-methylpentanoic acid (PubChem CID 18310630) has the molecular formula C19H36N4O5S and a molecular weight of 432.59 g/mol. Its IUPAC name is 2-[[2-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]propanoylamino]-3-methylbutanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[2-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]propanoylamino]-3-methylbutanoyl]amino]-4-methylpentanoic acid
PubChem CID18310630
Molecular FormulaC19H36N4O5S
Molecular Weight432.59 g/mol
Exact Mass432.24
IUPAC Name2-[[2-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]propanoylamino]-3-methylbutanoyl]amino]-4-methylpentanoic acid
SMILESCSCCC(N)C(=O)NC(C)C(=O)NC(C(=O)NC(CC(C)C)C(=O)O)C(C)C
InChIInChI=1S/C19H36N4O5S/c1-10(2)9-14(19(27)28)22-18(26)15(11(3)4)23-16(24)12(5)21-17(25)13(20)7-8-29-6/h10-15H,7-9,20H2,1-6H3,(H,21,25)(H,22,26)(H,23,24)(H,27,28)
InChIKeyZGYTZNFPJIMDGT-UHFFFAOYSA-N
XLogP0.33
TPSA150.62 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.59
LogP ≤ 50.33
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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

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Related Compounds

2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid
CID 18223052
2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid
CID 19998709
2-[[2-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]propanoylamino]-3-methylbutanoyl]amino]pentanedioic acid
CID 18310625
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoic acid
CID 10191362
2-[[2-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]propanoylamino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid
CID 18310310
(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoic acid
CID 145456561
6-amino-2-[[2-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]propanoylamino]-3-methylbutanoyl]amino]hexanoic acid
CID 18310631
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 134825793
2-[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylsulfanylbutanoyl]amino]propanoylamino]-4-methylpentanoic acid
CID 18299150
2-[2-[[5-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-oxopentanoyl]amino]propanoylamino]-4-methylpentanoic acid
CID 18312647
2-[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylbutanoyl]amino]propanoylamino]-4-methylsulfanylbutanoic acid
CID 18262079
2-[[2-[2-(2,6-diaminohexanoylamino)propanoylamino]-3-methylbutanoyl]amino]-4-methylpentanoic acid
CID 18302710

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]propanoylamino]-3-methylbutanoyl]amino]-4-methylpentanoic acid?
The IUPAC name of 2-[[2-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]propanoylamino]-3-methylbutanoyl]amino]-4-methylpentanoic acid (CID 18310630) is 2-[[2-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]propanoylamino]-3-methylbutanoyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[2-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]propanoylamino]-3-methylbutanoyl]amino]-4-methylpentanoic acid?
The canonical SMILES for 2-[[2-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]propanoylamino]-3-methylbutanoyl]amino]-4-methylpentanoic acid is CSCCC(N)C(=O)NC(C)C(=O)NC(C(=O)NC(CC(C)C)C(=O)O)C(C)C.
What is the InChIKey of 2-[[2-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]propanoylamino]-3-methylbutanoyl]amino]-4-methylpentanoic acid?
The InChIKey is ZGYTZNFPJIMDGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36N4O5S/c1-10(2)9-14(19(27)28)22-18(26)15(11(3)4)23-16(24)12(5)21-17(25)13(20)7-8-29-6/h10-15H,7-9,20H2,1-6H3,(H,21,25)(H,22,26)(H,23,24)(H,27,28).
What are the key properties of 2-[[2-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]propanoylamino]-3-methylbutanoyl]amino]-4-methylpentanoic acid?
2-[[2-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]propanoylamino]-3-methylbutanoyl]amino]-4-methylpentanoic acid has a molecular weight of 432.59 g/mol, XLogP of 0.33, 13 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-methylsulfanylbutanoyl)amino]propanoylamino]-3-methylbutanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 18310630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).