4-[[4-amino-1-(carboxymethylamino)-1,4-dioxobutan-2-yl]amino]-3-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoic acid

C14H22N6O9 — CID 22653322

IUPAC4-[[4-amino-1-(carboxymethylamino)-1,4-dioxobutan-2-yl]amino]-3-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoic acid
SMILESNC(=O)CC(N)C(=O)NC(CC(=O)O)C(=O)NC(CC(N)=O)C(=O)NCC(=O)O
InChIInChI=1S/C14H22N6O9/c15-5(1-8(16)21)12(27)19-7(3-10(23)24)14(29)20-6(2-9(17)22)13(28)18-4-11(25)26/h5-7H,1-4,15H2,(H2,16,21)(H2,17,22)(H,18,28)(H,19,27)(H,20,29)(H,23,24)(H,25,26)
InChIKeyVGWHYLNMZCIKFS-UHFFFAOYSA-N
MW418.36 g/mol
LogP-5.29
Rot. Bonds13

About 4-[[4-amino-1-(carboxymethylamino)-1,4-dioxobutan-2-yl]amino]-3-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoic acid

4-[[4-amino-1-(carboxymethylamino)-1,4-dioxobutan-2-yl]amino]-3-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoic acid (PubChem CID 22653322) has the molecular formula C14H22N6O9 and a molecular weight of 418.36 g/mol. Its IUPAC name is 4-[[4-amino-1-(carboxymethylamino)-1,4-dioxobutan-2-yl]amino]-3-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[4-amino-1-(carboxymethylamino)-1,4-dioxobutan-2-yl]amino]-3-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoic acid
PubChem CID22653322
Molecular FormulaC14H22N6O9
Molecular Weight418.36 g/mol
Exact Mass418.14
IUPAC Name4-[[4-amino-1-(carboxymethylamino)-1,4-dioxobutan-2-yl]amino]-3-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoic acid
SMILESNC(=O)CC(N)C(=O)NC(CC(=O)O)C(=O)NC(CC(N)=O)C(=O)NCC(=O)O
InChIInChI=1S/C14H22N6O9/c15-5(1-8(16)21)12(27)19-7(3-10(23)24)14(29)20-6(2-9(17)22)13(28)18-4-11(25)26/h5-7H,1-4,15H2,(H2,16,21)(H2,17,22)(H,18,28)(H,19,27)(H,20,29)(H,23,24)(H,25,26)
InChIKeyVGWHYLNMZCIKFS-UHFFFAOYSA-N
XLogP-5.29
TPSA274.10 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.36
LogP ≤ 5-5.29
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Analyze 4-[[4-amino-1-(carboxymethylamino)-1,4-dioxobutan-2-yl]amino]-3-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoic acid with MolForge

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Related Compounds

2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]acetic acid
CID 18219014
4-[[3-carboxy-2-[(2,4-diamino-4-oxobutanoyl)amino]propanoyl]amino]-5-(carboxymethylamino)-5-oxopentanoic acid
CID 22653382
2-[[(2S)-4-amino-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]acetic acid
CID 145456357
3-amino-4-[[5-amino-1-[[3-carboxy-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-oxobutanoic acid
CID 18248966
4-amino-2-[[3-carboxy-2-[[3-carboxy-2-[(2,4-diamino-4-oxobutanoyl)amino]propanoyl]amino]propanoyl]amino]-4-oxobutanoic acid
CID 22653337
2-[[4-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]acetic acid
CID 22658506
2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]acetic acid
CID 175718885
4-(carboxymethylamino)-3-[[5-(diaminomethylideneamino)-2-[(2,4-diamino-4-oxobutanoyl)amino]pentanoyl]amino]-4-oxobutanoic acid
CID 22652543
4-[(2-amino-3-carboxypropanoyl)amino]-5-[[3-carboxy-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 18248567
2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]acetic acid
CID 18218293
3-[[4-amino-2-[(2-amino-3-hydroxybutanoyl)amino]-4-oxobutanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid
CID 18745962
2-[2-[[4-amino-2-[(2-amino-4-methylpentanoyl)amino]-4-oxobutanoyl]amino]propanoylamino]acetic acid
CID 22703250

Frequently Asked Questions

What is the IUPAC name of 4-[[4-amino-1-(carboxymethylamino)-1,4-dioxobutan-2-yl]amino]-3-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoic acid?
The IUPAC name of 4-[[4-amino-1-(carboxymethylamino)-1,4-dioxobutan-2-yl]amino]-3-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoic acid (CID 22653322) is 4-[[4-amino-1-(carboxymethylamino)-1,4-dioxobutan-2-yl]amino]-3-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[4-amino-1-(carboxymethylamino)-1,4-dioxobutan-2-yl]amino]-3-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[4-amino-1-(carboxymethylamino)-1,4-dioxobutan-2-yl]amino]-3-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoic acid is NC(=O)CC(N)C(=O)NC(CC(=O)O)C(=O)NC(CC(N)=O)C(=O)NCC(=O)O.
What is the InChIKey of 4-[[4-amino-1-(carboxymethylamino)-1,4-dioxobutan-2-yl]amino]-3-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoic acid?
The InChIKey is VGWHYLNMZCIKFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N6O9/c15-5(1-8(16)21)12(27)19-7(3-10(23)24)14(29)20-6(2-9(17)22)13(28)18-4-11(25)26/h5-7H,1-4,15H2,(H2,16,21)(H2,17,22)(H,18,28)(H,19,27)(H,20,29)(H,23,24)(H,25,26).
What are the key properties of 4-[[4-amino-1-(carboxymethylamino)-1,4-dioxobutan-2-yl]amino]-3-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoic acid?
4-[[4-amino-1-(carboxymethylamino)-1,4-dioxobutan-2-yl]amino]-3-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoic acid has a molecular weight of 418.36 g/mol, XLogP of -5.29, 13 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-amino-1-(carboxymethylamino)-1,4-dioxobutan-2-yl]amino]-3-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 22653322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).