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

C21H40N4O5S2 — CID 19998709

IUPAC2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid
SMILESCSCCC(N)C(=O)NC(CCSC)C(=O)NC(C(=O)NC(CC(C)C)C(=O)O)C(C)C
InChIInChI=1S/C21H40N4O5S2/c1-12(2)11-16(21(29)30)24-20(28)17(13(3)4)25-19(27)15(8-10-32-6)23-18(26)14(22)7-9-31-5/h12-17H,7-11,22H2,1-6H3,(H,23,26)(H,24,28)(H,25,27)(H,29,30)
InChIKeyJJBSQPHOIVJDQD-UHFFFAOYSA-N
MW492.71 g/mol
LogP1.06
Rot. Bonds16

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

2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid (PubChem CID 19998709) has the molecular formula C21H40N4O5S2 and a molecular weight of 492.71 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid
PubChem CID19998709
Molecular FormulaC21H40N4O5S2
Molecular Weight492.71 g/mol
Exact Mass492.24
IUPAC Name2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid
SMILESCSCCC(N)C(=O)NC(CCSC)C(=O)NC(C(=O)NC(CC(C)C)C(=O)O)C(C)C
InChIInChI=1S/C21H40N4O5S2/c1-12(2)11-16(21(29)30)24-20(28)17(13(3)4)25-19(27)15(8-10-32-6)23-18(26)14(22)7-9-31-5/h12-17H,7-11,22H2,1-6H3,(H,23,26)(H,24,28)(H,25,27)(H,29,30)
InChIKeyJJBSQPHOIVJDQD-UHFFFAOYSA-N
XLogP1.06
TPSA150.62 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.71
LogP ≤ 51.06
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze 2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-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]propanoylamino]-3-methylbutanoyl]amino]-4-methylpentanoic acid
CID 18310630
(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]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoic acid
CID 18302189
(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoic acid
CID 145456561
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoic acid
CID 19941902
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoic acid
CID 18299533
2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]-3-sulfanylpropanoic acid
CID 19998703
(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoic acid
CID 145456990
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]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 18299348
4-amino-5-[[1-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 22697775

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid?
The IUPAC name of 2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid (CID 19998709) is 2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid?
The canonical SMILES for 2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid is CSCCC(N)C(=O)NC(CCSC)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]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid?
The InChIKey is JJBSQPHOIVJDQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40N4O5S2/c1-12(2)11-16(21(29)30)24-20(28)17(13(3)4)25-19(27)15(8-10-32-6)23-18(26)14(22)7-9-31-5/h12-17H,7-11,22H2,1-6H3,(H,23,26)(H,24,28)(H,25,27)(H,29,30).
What are the key properties of 2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid?
2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid has a molecular weight of 492.71 g/mol, XLogP of 1.06, 16 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 19998709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).