4-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxybutanoyl]amino]-4-oxobutanoic acid

C13H23N5O7 — CID 18220817

About 4-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxybutanoyl]amino]-4-oxobutanoic acid

4-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxybutanoyl]amino]-4-oxobutanoic acid (PubChem CID 18220817) has the molecular formula C13H23N5O7 and a molecular weight of 361.36 g/mol. Its IUPAC name is 4-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxybutanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxybutanoyl]amino]-4-oxobutanoic acid
• PubChem CID: 18220817
• Molecular Formula: C13H23N5O7
• Molecular Weight: 361.36 g/mol
• Exact Mass: 361.16
• IUPAC Name: 4-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxybutanoyl]amino]-4-oxobutanoic acid
• SMILES: CC(O)C(NC(=O)C(N)CCC(N)=O)C(=O)NC(CC(N)=O)C(=O)O
• InChI: InChI=1S/C13H23N5O7/c1-5(19)10(18-11(22)6(14)2-3-8(15)20)12(23)17-7(13(24)25)4-9(16)21/h5-7,10,19H,2-4,14H2,1H3,(H2,15,20)(H2,16,21)(H,17,23)(H,18,22)(H,24,25)
• InChIKey: UXXIVIQGOODKQC-UHFFFAOYSA-N
• XLogP: -4.11
• TPSA: 227.93 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	361.36
LogP ≤ 5	-4.11
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxybutanoyl]amino]-4-oxobutanoic acid?

The IUPAC name of 4-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxybutanoyl]amino]-4-oxobutanoic acid (CID 18220817) is 4-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxybutanoyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for 4-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxybutanoyl]amino]-4-oxobutanoic acid?

The canonical SMILES for 4-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxybutanoyl]amino]-4-oxobutanoic acid is CC(O)C(NC(=O)C(N)CCC(N)=O)C(=O)NC(CC(N)=O)C(=O)O.

What is the InChIKey of 4-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxybutanoyl]amino]-4-oxobutanoic acid?

The InChIKey is UXXIVIQGOODKQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N5O7/c1-5(19)10(18-11(22)6(14)2-3-8(15)20)12(23)17-7(13(24)25)4-9(16)21/h5-7,10,19H,2-4,14H2,1H3,(H2,15,20)(H2,16,21)(H,17,23)(H,18,22)(H,24,25).

What are the key properties of 4-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxybutanoyl]amino]-4-oxobutanoic acid?

4-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxybutanoyl]amino]-4-oxobutanoic acid has a molecular weight of 361.36 g/mol, XLogP of -4.11, 11 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxybutanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 18220817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).