2-[[4-amino-2-[(2-amino-3-hydroxybutanoyl)amino]-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid

C14H22N6O6 — CID 18224219

About 2-[[4-amino-2-[(2-amino-3-hydroxybutanoyl)amino]-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid

2-[[4-amino-2-[(2-amino-3-hydroxybutanoyl)amino]-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid (PubChem CID 18224219) has the molecular formula C14H22N6O6 and a molecular weight of 370.37 g/mol. Its IUPAC name is 2-[[4-amino-2-[(2-amino-3-hydroxybutanoyl)amino]-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid.

Molecular Properties

• Compound Name: 2-[[4-amino-2-[(2-amino-3-hydroxybutanoyl)amino]-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
• PubChem CID: 18224219
• Molecular Formula: C14H22N6O6
• Molecular Weight: 370.37 g/mol
• Exact Mass: 370.16
• IUPAC Name: 2-[[4-amino-2-[(2-amino-3-hydroxybutanoyl)amino]-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
• SMILES: CC(O)C(N)C(=O)NC(CC(N)=O)C(=O)NC(Cc1cnc[nH]1)C(=O)O
• InChI: InChI=1S/C14H22N6O6/c1-6(21)11(16)13(24)19-8(3-10(15)22)12(23)20-9(14(25)26)2-7-4-17-5-18-7/h4-6,8-9,11,21H,2-3,16H2,1H3,(H2,15,22)(H,17,18)(H,19,24)(H,20,23)(H,25,26)
• InChIKey: PAOYNIKMYOGBMR-UHFFFAOYSA-N
• XLogP: -3.41
• TPSA: 213.52 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	370.37
LogP ≤ 5	-3.41
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-2-[(2-amino-3-hydroxybutanoyl)amino]-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?

The IUPAC name of 2-[[4-amino-2-[(2-amino-3-hydroxybutanoyl)amino]-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid (CID 18224219) is 2-[[4-amino-2-[(2-amino-3-hydroxybutanoyl)amino]-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid.

What is the SMILES notation for 2-[[4-amino-2-[(2-amino-3-hydroxybutanoyl)amino]-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?

The canonical SMILES for 2-[[4-amino-2-[(2-amino-3-hydroxybutanoyl)amino]-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid is CC(O)C(N)C(=O)NC(CC(N)=O)C(=O)NC(Cc1cnc[nH]1)C(=O)O.

What is the InChIKey of 2-[[4-amino-2-[(2-amino-3-hydroxybutanoyl)amino]-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?

The InChIKey is PAOYNIKMYOGBMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N6O6/c1-6(21)11(16)13(24)19-8(3-10(15)22)12(23)20-9(14(25)26)2-7-4-17-5-18-7/h4-6,8-9,11,21H,2-3,16H2,1H3,(H2,15,22)(H,17,18)(H,19,24)(H,20,23)(H,25,26).

What are the key properties of 2-[[4-amino-2-[(2-amino-3-hydroxybutanoyl)amino]-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?

2-[[4-amino-2-[(2-amino-3-hydroxybutanoyl)amino]-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid has a molecular weight of 370.37 g/mol, XLogP of -3.41, 10 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-amino-2-[(2-amino-3-hydroxybutanoyl)amino]-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid is sourced from PubChem (CID 18224219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).