2-[[4-amino-2-[[5-amino-2-[(2-amino-3-carboxypropanoyl)amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoic acid

C18H30N6O9 — CID 18248958

IUPAC2-[[4-amino-2-[[5-amino-2-[(2-amino-3-carboxypropanoyl)amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoic acid
SMILESCC(C)C(NC(=O)C(CC(N)=O)NC(=O)C(CCC(N)=O)NC(=O)C(N)CC(=O)O)C(=O)O
InChIInChI=1S/C18H30N6O9/c1-7(2)14(18(32)33)24-17(31)10(6-12(21)26)23-16(30)9(3-4-11(20)25)22-15(29)8(19)5-13(27)28/h7-10,14H,3-6,19H2,1-2H3,(H2,20,25)(H2,21,26)(H,22,29)(H,23,30)(H,24,31)(H,27,28)(H,32,33)
InChIKeyOSIISARKZYQYIQ-UHFFFAOYSA-N
MW474.47 g/mol
LogP-3.88
Rot. Bonds15

About 2-[[4-amino-2-[[5-amino-2-[(2-amino-3-carboxypropanoyl)amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoic acid

2-[[4-amino-2-[[5-amino-2-[(2-amino-3-carboxypropanoyl)amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoic acid (PubChem CID 18248958) has the molecular formula C18H30N6O9 and a molecular weight of 474.47 g/mol. Its IUPAC name is 2-[[4-amino-2-[[5-amino-2-[(2-amino-3-carboxypropanoyl)amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[4-amino-2-[[5-amino-2-[(2-amino-3-carboxypropanoyl)amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoic acid
PubChem CID18248958
Molecular FormulaC18H30N6O9
Molecular Weight474.47 g/mol
Exact Mass474.21
IUPAC Name2-[[4-amino-2-[[5-amino-2-[(2-amino-3-carboxypropanoyl)amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoic acid
SMILESCC(C)C(NC(=O)C(CC(N)=O)NC(=O)C(CCC(N)=O)NC(=O)C(N)CC(=O)O)C(=O)O
InChIInChI=1S/C18H30N6O9/c1-7(2)14(18(32)33)24-17(31)10(6-12(21)26)23-16(30)9(3-4-11(20)25)22-15(29)8(19)5-13(27)28/h7-10,14H,3-6,19H2,1-2H3,(H2,20,25)(H2,21,26)(H,22,29)(H,23,30)(H,24,31)(H,27,28)(H,32,33)
InChIKeyOSIISARKZYQYIQ-UHFFFAOYSA-N
XLogP-3.88
TPSA274.10 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.47
LogP ≤ 5-3.88
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Analyze 2-[[4-amino-2-[[5-amino-2-[(2-amino-3-carboxypropanoyl)amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[[4-amino-2-[[5-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoic acid
CID 18479221
3-amino-4-[[4-amino-1-[[5-amino-1-[(1-carboxy-2-hydroxypropyl)amino]-1,5-dioxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoic acid
CID 18247439
2-[[5-amino-2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoic acid
CID 18253028
2-[[4-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoic acid
CID 18484413
(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]propanoyl]amino]-3-methylbutanoic acid
CID 145455017
2-[[3-carboxy-2-[(2,5-diamino-5-oxopentanoyl)amino]propanoyl]amino]-3-methylbutanoic acid
CID 18220578
2-[[5-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoic acid
CID 22658598
2-[2-[[4-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoyl]amino]propanoylamino]-3-methylbutanoic acid
CID 22701387
5-amino-2-[[5-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoic acid
CID 22659783
2-[[2-[[5-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoic acid
CID 22654732
2-[[5-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoic acid
CID 22655809
5-amino-2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-methylbutanoyl]amino]-5-oxopentanoic acid
CID 18219731

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-2-[[5-amino-2-[(2-amino-3-carboxypropanoyl)amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoic acid?
The IUPAC name of 2-[[4-amino-2-[[5-amino-2-[(2-amino-3-carboxypropanoyl)amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoic acid (CID 18248958) is 2-[[4-amino-2-[[5-amino-2-[(2-amino-3-carboxypropanoyl)amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[4-amino-2-[[5-amino-2-[(2-amino-3-carboxypropanoyl)amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoic acid?
The canonical SMILES for 2-[[4-amino-2-[[5-amino-2-[(2-amino-3-carboxypropanoyl)amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoic acid is CC(C)C(NC(=O)C(CC(N)=O)NC(=O)C(CCC(N)=O)NC(=O)C(N)CC(=O)O)C(=O)O.
What is the InChIKey of 2-[[4-amino-2-[[5-amino-2-[(2-amino-3-carboxypropanoyl)amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoic acid?
The InChIKey is OSIISARKZYQYIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N6O9/c1-7(2)14(18(32)33)24-17(31)10(6-12(21)26)23-16(30)9(3-4-11(20)25)22-15(29)8(19)5-13(27)28/h7-10,14H,3-6,19H2,1-2H3,(H2,20,25)(H2,21,26)(H,22,29)(H,23,30)(H,24,31)(H,27,28)(H,32,33).
What are the key properties of 2-[[4-amino-2-[[5-amino-2-[(2-amino-3-carboxypropanoyl)amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoic acid?
2-[[4-amino-2-[[5-amino-2-[(2-amino-3-carboxypropanoyl)amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoic acid has a molecular weight of 474.47 g/mol, XLogP of -3.88, 15 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-2-[[5-amino-2-[(2-amino-3-carboxypropanoyl)amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 18248958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).