4-amino-2-[[2-[[3-carboxy-2-[(2,4-diamino-4-oxobutanoyl)amino]propanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoic acid

C17H28N6O9 — CID 22653657

IUPAC4-amino-2-[[2-[[3-carboxy-2-[(2,4-diamino-4-oxobutanoyl)amino]propanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoic acid
SMILESCC(C)C(NC(=O)C(CC(=O)O)NC(=O)C(N)CC(N)=O)C(=O)NC(CC(N)=O)C(=O)O
InChIInChI=1S/C17H28N6O9/c1-6(2)13(16(30)22-9(17(31)32)4-11(20)25)23-15(29)8(5-12(26)27)21-14(28)7(18)3-10(19)24/h6-9,13H,3-5,18H2,1-2H3,(H2,19,24)(H2,20,25)(H,21,28)(H,22,30)(H,23,29)(H,26,27)(H,31,32)
InChIKeyHJKIFCRXTVIBIG-UHFFFAOYSA-N
MW460.44 g/mol
LogP-4.27
Rot. Bonds14

About 4-amino-2-[[2-[[3-carboxy-2-[(2,4-diamino-4-oxobutanoyl)amino]propanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoic acid

4-amino-2-[[2-[[3-carboxy-2-[(2,4-diamino-4-oxobutanoyl)amino]propanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoic acid (PubChem CID 22653657) has the molecular formula C17H28N6O9 and a molecular weight of 460.44 g/mol. Its IUPAC name is 4-amino-2-[[2-[[3-carboxy-2-[(2,4-diamino-4-oxobutanoyl)amino]propanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-amino-2-[[2-[[3-carboxy-2-[(2,4-diamino-4-oxobutanoyl)amino]propanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoic acid
PubChem CID22653657
Molecular FormulaC17H28N6O9
Molecular Weight460.44 g/mol
Exact Mass460.19
IUPAC Name4-amino-2-[[2-[[3-carboxy-2-[(2,4-diamino-4-oxobutanoyl)amino]propanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoic acid
SMILESCC(C)C(NC(=O)C(CC(=O)O)NC(=O)C(N)CC(N)=O)C(=O)NC(CC(N)=O)C(=O)O
InChIInChI=1S/C17H28N6O9/c1-6(2)13(16(30)22-9(17(31)32)4-11(20)25)23-15(29)8(5-12(26)27)21-14(28)7(18)3-10(19)24/h6-9,13H,3-5,18H2,1-2H3,(H2,19,24)(H2,20,25)(H,21,28)(H,22,30)(H,23,29)(H,26,27)(H,31,32)
InChIKeyHJKIFCRXTVIBIG-UHFFFAOYSA-N
XLogP-4.27
TPSA274.10 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.44
LogP ≤ 5-4.27
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Analyze 4-amino-2-[[2-[[3-carboxy-2-[(2,4-diamino-4-oxobutanoyl)amino]propanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[4-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]butanedioic acid
CID 22659700
4-[[1-[(1-carboxy-2-hydroxyethyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-3-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoic acid
CID 22653670
4-amino-5-[[1-[[1-[(3-amino-1-carboxy-3-oxopropyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 18264029
4-[[1-[(1-carboxy-2-sulfanylethyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-3-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoic acid
CID 22653659
2-[[2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoic acid
CID 22653270
4-amino-2-[[4-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoic acid
CID 18744739
2-[[2-[[3-carboxy-2-[(2,4-diamino-4-oxobutanoyl)amino]propanoyl]amino]-3-hydroxybutanoyl]amino]butanedioic acid
CID 22653598
4-amino-2-[[3-carboxy-2-[[3-carboxy-2-[(2,4-diamino-4-oxobutanoyl)amino]propanoyl]amino]propanoyl]amino]-4-oxobutanoic acid
CID 22653337
3-amino-4-[[1-[[1-[(3-amino-1-carboxy-3-oxopropyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
CID 18254288
2-[[2-[[4-amino-2-[(2-amino-3-carboxypropanoyl)amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid
CID 18247693
3-amino-4-[[1-[[1-[(3-amino-1-carboxy-3-oxopropyl)amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
CID 18252951
4-amino-5-[[1-[[1-[(3-amino-1-carboxy-3-oxopropyl)amino]-4-carboxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 22700274

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[[2-[[3-carboxy-2-[(2,4-diamino-4-oxobutanoyl)amino]propanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-amino-2-[[2-[[3-carboxy-2-[(2,4-diamino-4-oxobutanoyl)amino]propanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoic acid (CID 22653657) is 4-amino-2-[[2-[[3-carboxy-2-[(2,4-diamino-4-oxobutanoyl)amino]propanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-amino-2-[[2-[[3-carboxy-2-[(2,4-diamino-4-oxobutanoyl)amino]propanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-amino-2-[[2-[[3-carboxy-2-[(2,4-diamino-4-oxobutanoyl)amino]propanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoic acid is CC(C)C(NC(=O)C(CC(=O)O)NC(=O)C(N)CC(N)=O)C(=O)NC(CC(N)=O)C(=O)O.
What is the InChIKey of 4-amino-2-[[2-[[3-carboxy-2-[(2,4-diamino-4-oxobutanoyl)amino]propanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoic acid?
The InChIKey is HJKIFCRXTVIBIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N6O9/c1-6(2)13(16(30)22-9(17(31)32)4-11(20)25)23-15(29)8(5-12(26)27)21-14(28)7(18)3-10(19)24/h6-9,13H,3-5,18H2,1-2H3,(H2,19,24)(H2,20,25)(H,21,28)(H,22,30)(H,23,29)(H,26,27)(H,31,32).
What are the key properties of 4-amino-2-[[2-[[3-carboxy-2-[(2,4-diamino-4-oxobutanoyl)amino]propanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoic acid?
4-amino-2-[[2-[[3-carboxy-2-[(2,4-diamino-4-oxobutanoyl)amino]propanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoic acid has a molecular weight of 460.44 g/mol, XLogP of -4.27, 14 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[[2-[[3-carboxy-2-[(2,4-diamino-4-oxobutanoyl)amino]propanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 22653657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).