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

C20H37N5O6S2 — CID 19998368

IUPAC2-[[4-amino-2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoic acid
SMILESCCC(C)C(NC(=O)C(CC(N)=O)NC(=O)C(CCSC)NC(=O)C(N)CCSC)C(=O)O
InChIInChI=1S/C20H37N5O6S2/c1-5-11(2)16(20(30)31)25-19(29)14(10-15(22)26)24-18(28)13(7-9-33-4)23-17(27)12(21)6-8-32-3/h11-14,16H,5-10,21H2,1-4H3,(H2,22,26)(H,23,27)(H,24,28)(H,25,29)(H,30,31)
InChIKeyGGJOWGIGMWRBIC-UHFFFAOYSA-N
MW507.68 g/mol
LogP-0.72
Rot. Bonds17

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

2-[[4-amino-2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoic acid (PubChem CID 19998368) has the molecular formula C20H37N5O6S2 and a molecular weight of 507.68 g/mol. Its IUPAC name is 2-[[4-amino-2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name2-[[4-amino-2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoic acid
PubChem CID19998368
Molecular FormulaC20H37N5O6S2
Molecular Weight507.68 g/mol
Exact Mass507.22
IUPAC Name2-[[4-amino-2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoic acid
SMILESCCC(C)C(NC(=O)C(CC(N)=O)NC(=O)C(CCSC)NC(=O)C(N)CCSC)C(=O)O
InChIInChI=1S/C20H37N5O6S2/c1-5-11(2)16(20(30)31)25-19(29)14(10-15(22)26)24-18(28)13(7-9-33-4)23-17(27)12(21)6-8-32-3/h11-14,16H,5-10,21H2,1-4H3,(H2,22,26)(H,23,27)(H,24,28)(H,25,29)(H,30,31)
InChIKeyGGJOWGIGMWRBIC-UHFFFAOYSA-N
XLogP-0.72
TPSA193.71 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.68
LogP ≤ 5-0.72
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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

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Related Compounds

2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-carboxypropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoic acid
CID 18311688
2-[[3-carboxy-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylsulfanylbutanoyl]amino]propanoyl]amino]-3-methylpentanoic acid
CID 18481624
2-[[4-amino-2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoic acid
CID 18245329
2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoic acid
CID 19998708
2-[[4-amino-2-[[2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoic acid
CID 18489508
2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylpentanoic acid
CID 19998408
2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-4-carboxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoic acid
CID 18264689
2-[[4-amino-2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoic acid
CID 19997172
2-[[2-[[4-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoic acid
CID 18311223
(2S,3R)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-methylpentanoic acid
CID 39260809
2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-methylpentanoic acid
CID 61158846
2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid
CID 19998518

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoic acid?
The IUPAC name of 2-[[4-amino-2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoic acid (CID 19998368) is 2-[[4-amino-2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoic acid.
What is the SMILES notation for 2-[[4-amino-2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoic acid?
The canonical SMILES for 2-[[4-amino-2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoic acid is CCC(C)C(NC(=O)C(CC(N)=O)NC(=O)C(CCSC)NC(=O)C(N)CCSC)C(=O)O.
What is the InChIKey of 2-[[4-amino-2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoic acid?
The InChIKey is GGJOWGIGMWRBIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37N5O6S2/c1-5-11(2)16(20(30)31)25-19(29)14(10-15(22)26)24-18(28)13(7-9-33-4)23-17(27)12(21)6-8-32-3/h11-14,16H,5-10,21H2,1-4H3,(H2,22,26)(H,23,27)(H,24,28)(H,25,29)(H,30,31).
What are the key properties of 2-[[4-amino-2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoic acid?
2-[[4-amino-2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoic acid has a molecular weight of 507.68 g/mol, XLogP of -0.72, 17 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 19998368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).