2-[[4-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]acetic acid

C14H24N6O8 — CID 22658506

About 2-[[4-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]acetic acid

2-[[4-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]acetic acid (PubChem CID 22658506) has the molecular formula C14H24N6O8 and a molecular weight of 404.38 g/mol. Its IUPAC name is 2-[[4-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[4-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]acetic acid
• PubChem CID: 22658506
• Molecular Formula: C14H24N6O8
• Molecular Weight: 404.38 g/mol
• Exact Mass: 404.17
• IUPAC Name: 2-[[4-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]acetic acid
• SMILES: CC(O)C(NC(=O)C(N)CC(N)=O)C(=O)NC(CC(N)=O)C(=O)NCC(=O)O
• InChI: InChI=1S/C14H24N6O8/c1-5(21)11(20-12(26)6(15)2-8(16)22)14(28)19-7(3-9(17)23)13(27)18-4-10(24)25/h5-7,11,21H,2-4,15H2,1H3,(H2,16,22)(H2,17,23)(H,18,27)(H,19,28)(H,20,26)(H,24,25)
• InChIKey: FNIRGVBZJPUCQH-UHFFFAOYSA-N
• XLogP: -5.38
• TPSA: 257.03 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	404.38
LogP ≤ 5	-5.38
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]acetic acid?

The IUPAC name of 2-[[4-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]acetic acid (CID 22658506) is 2-[[4-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]acetic acid.

What is the SMILES notation for 2-[[4-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]acetic acid?

The canonical SMILES for 2-[[4-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]acetic acid is CC(O)C(NC(=O)C(N)CC(N)=O)C(=O)NC(CC(N)=O)C(=O)NCC(=O)O.

What is the InChIKey of 2-[[4-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]acetic acid?

The InChIKey is FNIRGVBZJPUCQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N6O8/c1-5(21)11(20-12(26)6(15)2-8(16)22)14(28)19-7(3-9(17)23)13(27)18-4-10(24)25/h5-7,11,21H,2-4,15H2,1H3,(H2,16,22)(H2,17,23)(H,18,27)(H,19,28)(H,20,26)(H,24,25).

What are the key properties of 2-[[4-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]acetic acid?

2-[[4-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]acetic acid has a molecular weight of 404.38 g/mol, XLogP of -5.38, 12 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]acetic acid is sourced from PubChem (CID 22658506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).