2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid

C23H32N6O8 — CID 22658795

IUPAC2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
SMILESCC(O)C(NC(=O)C(N)CC(N)=O)C(=O)NC(C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O)C(C)O
InChIInChI=1S/C23H32N6O8/c1-10(30)18(29-22(35)19(11(2)31)28-20(33)14(24)8-17(25)32)21(34)27-16(23(36)37)7-12-9-26-15-6-4-3-5-13(12)15/h3-6,9-11,14,16,18-19,26,30-31H,7-8,24H2,1-2H3,(H2,25,32)(H,27,34)(H,28,33)(H,29,35)(H,36,37)
InChIKeyLMUDOFHZCCRALB-UHFFFAOYSA-N
MW520.54 g/mol
LogP-2.79
Rot. Bonds13

About 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid

2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 22658795) has the molecular formula C23H32N6O8 and a molecular weight of 520.54 g/mol. Its IUPAC name is 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
PubChem CID22658795
Molecular FormulaC23H32N6O8
Molecular Weight520.54 g/mol
Exact Mass520.23
IUPAC Name2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
SMILESCC(O)C(NC(=O)C(N)CC(N)=O)C(=O)NC(C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O)C(C)O
InChIInChI=1S/C23H32N6O8/c1-10(30)18(29-22(35)19(11(2)31)28-20(33)14(24)8-17(25)32)21(34)27-16(23(36)37)7-12-9-26-15-6-4-3-5-13(12)15/h3-6,9-11,14,16,18-19,26,30-31H,7-8,24H2,1-2H3,(H2,25,32)(H,27,34)(H,28,33)(H,29,35)(H,36,37)
InChIKeyLMUDOFHZCCRALB-UHFFFAOYSA-N
XLogP-2.79
TPSA249.96 Ų
H-Bond Donors9
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.54
LogP ≤ 5-2.79
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 108

Analyze 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid with MolForge

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Related Compounds

2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 22659195
3-amino-4-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
CID 18219682
2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoic acid
CID 22658808
2-[[2-[[4-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 19943183
5-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid
CID 22658576
2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 22658616
2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 22659255
3-amino-4-[[1-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
CID 18254423
2-[[4-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18260927
(2S)-2-[[(2S,3S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 145454160
2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoic acid
CID 22658415
2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 22658456

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The IUPAC name of 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid (CID 22658795) is 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid.
What is the SMILES notation for 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The canonical SMILES for 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid is CC(O)C(NC(=O)C(N)CC(N)=O)C(=O)NC(C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O)C(C)O.
What is the InChIKey of 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The InChIKey is LMUDOFHZCCRALB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N6O8/c1-10(30)18(29-22(35)19(11(2)31)28-20(33)14(24)8-17(25)32)21(34)27-16(23(36)37)7-12-9-26-15-6-4-3-5-13(12)15/h3-6,9-11,14,16,18-19,26,30-31H,7-8,24H2,1-2H3,(H2,25,32)(H,27,34)(H,28,33)(H,29,35)(H,36,37).
What are the key properties of 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?
2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 520.54 g/mol, XLogP of -2.79, 13 rotatable bonds, 9 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 22658795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).