2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid

C18H29N7O7 — CID 22658447

About 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid

2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid (PubChem CID 22658447) has the molecular formula C18H29N7O7 and a molecular weight of 455.47 g/mol. Its IUPAC name is 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
• PubChem CID: 22658447
• Molecular Formula: C18H29N7O7
• Molecular Weight: 455.47 g/mol
• Exact Mass: 455.21
• IUPAC Name: 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
• SMILES: CC(C)C(NC(=O)C(CO)NC(=O)C(N)CC(N)=O)C(=O)NC(Cc1cnc[nH]1)C(=O)O
• InChI: InChI=1S/C18H29N7O7/c1-8(2)14(17(30)23-11(18(31)32)3-9-5-21-7-22-9)25-16(29)12(6-26)24-15(28)10(19)4-13(20)27/h5,7-8,10-12,14,26H,3-4,6,19H2,1-2H3,(H2,20,27)(H,21,22)(H,23,30)(H,24,28)(H,25,29)(H,31,32)
• InChIKey: KZPVHKBONLAFBU-UHFFFAOYSA-N
• XLogP: -3.66
• TPSA: 242.62 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.47
LogP ≤ 5	-3.66
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid (CID 22658447) is 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid.

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

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

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

The InChIKey is KZPVHKBONLAFBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N7O7/c1-8(2)14(17(30)23-11(18(31)32)3-9-5-21-7-22-9)25-16(29)12(6-26)24-15(28)10(19)4-13(20)27/h5,7-8,10-12,14,26H,3-4,6,19H2,1-2H3,(H2,20,27)(H,21,22)(H,23,30)(H,24,28)(H,25,29)(H,31,32).

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

2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid has a molecular weight of 455.47 g/mol, XLogP of -3.66, 13 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid is sourced from PubChem (CID 22658447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).