[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(1S)-1,2-dicarboxyethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-hydroxy-5-methyl-1-oxohexan-3-yl]azanium

C21H39N4O8+ — CID 78226022

IUPAC[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(1S)-1,2-dicarboxyethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-hydroxy-5-methyl-1-oxohexan-3-yl]azanium
SMILESCC(C)C[C@@H]([NH3+])[C@H](O)C(=O)NC(C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)O)C(C)C)C(C)C
InChIInChI=1S/C21H38N4O8/c1-9(2)7-12(22)17(28)20(31)25-16(11(5)6)19(30)24-15(10(3)4)18(29)23-13(21(32)33)8-14(26)27/h9-13,15-17,28H,7-8,22H2,1-6H3,(H,23,29)(H,24,30)(H,25,31)(H,26,27)(H,32,33)/p+1/t12-,13+,15+,16?,17+/m1/s1
InChIKeyQFAADIRHLBXJJS-LIYKGELYSA-O
MW475.56 g/mol
LogP-1.67
Rot. Bonds14

About [(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(1S)-1,2-dicarboxyethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-hydroxy-5-methyl-1-oxohexan-3-yl]azanium

[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(1S)-1,2-dicarboxyethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-hydroxy-5-methyl-1-oxohexan-3-yl]azanium (PubChem CID 78226022) has the molecular formula C21H39N4O8+ and a molecular weight of 475.56 g/mol. Its IUPAC name is [(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(1S)-1,2-dicarboxyethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-hydroxy-5-methyl-1-oxohexan-3-yl]azanium.

Molecular Properties

Compound Name[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(1S)-1,2-dicarboxyethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-hydroxy-5-methyl-1-oxohexan-3-yl]azanium
PubChem CID78226022
Molecular FormulaC21H39N4O8+
Molecular Weight475.56 g/mol
Exact Mass475.28
IUPAC Name[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(1S)-1,2-dicarboxyethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-hydroxy-5-methyl-1-oxohexan-3-yl]azanium
SMILESCC(C)C[C@@H]([NH3+])[C@H](O)C(=O)NC(C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)O)C(C)C)C(C)C
InChIInChI=1S/C21H38N4O8/c1-9(2)7-12(22)17(28)20(31)25-16(11(5)6)19(30)24-15(10(3)4)18(29)23-13(21(32)33)8-14(26)27/h9-13,15-17,28H,7-8,22H2,1-6H3,(H,23,29)(H,24,30)(H,25,31)(H,26,27)(H,32,33)/p+1/t12-,13+,15+,16?,17+/m1/s1
InChIKeyQFAADIRHLBXJJS-LIYKGELYSA-O
XLogP-1.67
TPSA209.77 Ų
H-Bond Donors7
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.56
LogP ≤ 5-1.67
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 106

Analyze [(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(1S)-1,2-dicarboxyethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-hydroxy-5-methyl-1-oxohexan-3-yl]azanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(1S)-1,2-dicarboxyethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-hydroxy-5-methyl-1-oxohexan-3-yl]azanium?
The IUPAC name of [(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(1S)-1,2-dicarboxyethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-hydroxy-5-methyl-1-oxohexan-3-yl]azanium (CID 78226022) is [(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(1S)-1,2-dicarboxyethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-hydroxy-5-methyl-1-oxohexan-3-yl]azanium.
What is the SMILES notation for [(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(1S)-1,2-dicarboxyethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-hydroxy-5-methyl-1-oxohexan-3-yl]azanium?
The canonical SMILES for [(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(1S)-1,2-dicarboxyethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-hydroxy-5-methyl-1-oxohexan-3-yl]azanium is CC(C)C[C@@H]([NH3+])[C@H](O)C(=O)NC(C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)O)C(C)C)C(C)C.
What is the InChIKey of [(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(1S)-1,2-dicarboxyethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-hydroxy-5-methyl-1-oxohexan-3-yl]azanium?
The InChIKey is QFAADIRHLBXJJS-LIYKGELYSA-O. The full InChI is InChI=1S/C21H38N4O8/c1-9(2)7-12(22)17(28)20(31)25-16(11(5)6)19(30)24-15(10(3)4)18(29)23-13(21(32)33)8-14(26)27/h9-13,15-17,28H,7-8,22H2,1-6H3,(H,23,29)(H,24,30)(H,25,31)(H,26,27)(H,32,33)/p+1/t12-,13+,15+,16?,17+/m1/s1.
What are the key properties of [(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(1S)-1,2-dicarboxyethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-hydroxy-5-methyl-1-oxohexan-3-yl]azanium?
[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(1S)-1,2-dicarboxyethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-hydroxy-5-methyl-1-oxohexan-3-yl]azanium has a molecular weight of 475.56 g/mol, XLogP of -1.67, 14 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(1S)-1,2-dicarboxyethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-hydroxy-5-methyl-1-oxohexan-3-yl]azanium is sourced from PubChem (CID 78226022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).