2-[[4-amino-2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]butanedioic acid

C19H29N7O8 — CID 18500248

About 2-[[4-amino-2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]butanedioic acid

2-[[4-amino-2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]butanedioic acid (PubChem CID 18500248) has the molecular formula C19H29N7O8 and a molecular weight of 483.48 g/mol. Its IUPAC name is 2-[[4-amino-2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]butanedioic acid.

Molecular Properties

• Compound Name: 2-[[4-amino-2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]butanedioic acid
• PubChem CID: 18500248
• Molecular Formula: C19H29N7O8
• Molecular Weight: 483.48 g/mol
• Exact Mass: 483.21
• IUPAC Name: 2-[[4-amino-2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]butanedioic acid
• SMILES: CC(C)C(NC(=O)C(N)Cc1cnc[nH]1)C(=O)NC(CC(N)=O)C(=O)NC(CC(=O)O)C(=O)O
• InChI: InChI=1S/C19H29N7O8/c1-8(2)15(26-16(30)10(20)3-9-6-22-7-23-9)18(32)24-11(4-13(21)27)17(31)25-12(19(33)34)5-14(28)29/h6-8,10-12,15H,3-5,20H2,1-2H3,(H2,21,27)(H,22,23)(H,24,32)(H,25,31)(H,26,30)(H,28,29)(H,33,34)
• InChIKey: GQXAZTMAELAFKA-UHFFFAOYSA-N
• XLogP: -3.18
• TPSA: 259.69 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.48
LogP ≤ 5	-3.18
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-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]butanedioic acid?

The IUPAC name of 2-[[4-amino-2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]butanedioic acid (CID 18500248) is 2-[[4-amino-2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]butanedioic acid.

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

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

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

The InChIKey is GQXAZTMAELAFKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N7O8/c1-8(2)15(26-16(30)10(20)3-9-6-22-7-23-9)18(32)24-11(4-13(21)27)17(31)25-12(19(33)34)5-14(28)29/h6-8,10-12,15H,3-5,20H2,1-2H3,(H2,21,27)(H,22,23)(H,24,32)(H,25,31)(H,26,30)(H,28,29)(H,33,34).

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

2-[[4-amino-2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]butanedioic acid has a molecular weight of 483.48 g/mol, XLogP of -3.18, 14 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-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]butanedioic acid is sourced from PubChem (CID 18500248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).