2-[[4-amino-2-[[5-amino-2-[(2-amino-3-methylpentanoyl)amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid

C24H36N6O8 — CID 18293867

About 2-[[4-amino-2-[[5-amino-2-[(2-amino-3-methylpentanoyl)amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid

2-[[4-amino-2-[[5-amino-2-[(2-amino-3-methylpentanoyl)amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid (PubChem CID 18293867) has the molecular formula C24H36N6O8 and a molecular weight of 536.59 g/mol. Its IUPAC name is 2-[[4-amino-2-[[5-amino-2-[(2-amino-3-methylpentanoyl)amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid.

Molecular Properties

• Compound Name: 2-[[4-amino-2-[[5-amino-2-[(2-amino-3-methylpentanoyl)amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
• PubChem CID: 18293867
• Molecular Formula: C24H36N6O8
• Molecular Weight: 536.59 g/mol
• Exact Mass: 536.26
• IUPAC Name: 2-[[4-amino-2-[[5-amino-2-[(2-amino-3-methylpentanoyl)amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
• SMILES: CCC(C)C(N)C(=O)NC(CCC(N)=O)C(=O)NC(CC(N)=O)C(=O)NC(Cc1ccc(O)cc1)C(=O)O
• InChI: InChI=1S/C24H36N6O8/c1-3-12(2)20(27)23(36)28-15(8-9-18(25)32)21(34)29-16(11-19(26)33)22(35)30-17(24(37)38)10-13-4-6-14(31)7-5-13/h4-7,12,15-17,20,31H,3,8-11,27H2,1-2H3,(H2,25,32)(H2,26,33)(H,28,36)(H,29,34)(H,30,35)(H,37,38)
• InChIKey: AVMRCNYZQDOHAH-UHFFFAOYSA-N
• XLogP: -2.01
• TPSA: 257.03 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.59
LogP ≤ 5	-2.01
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-2-[[5-amino-2-[(2-amino-3-methylpentanoyl)amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

The IUPAC name of 2-[[4-amino-2-[[5-amino-2-[(2-amino-3-methylpentanoyl)amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid (CID 18293867) is 2-[[4-amino-2-[[5-amino-2-[(2-amino-3-methylpentanoyl)amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid.

What is the SMILES notation for 2-[[4-amino-2-[[5-amino-2-[(2-amino-3-methylpentanoyl)amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

The canonical SMILES for 2-[[4-amino-2-[[5-amino-2-[(2-amino-3-methylpentanoyl)amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid is CCC(C)C(N)C(=O)NC(CCC(N)=O)C(=O)NC(CC(N)=O)C(=O)NC(Cc1ccc(O)cc1)C(=O)O.

What is the InChIKey of 2-[[4-amino-2-[[5-amino-2-[(2-amino-3-methylpentanoyl)amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

The InChIKey is AVMRCNYZQDOHAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N6O8/c1-3-12(2)20(27)23(36)28-15(8-9-18(25)32)21(34)29-16(11-19(26)33)22(35)30-17(24(37)38)10-13-4-6-14(31)7-5-13/h4-7,12,15-17,20,31H,3,8-11,27H2,1-2H3,(H2,25,32)(H2,26,33)(H,28,36)(H,29,34)(H,30,35)(H,37,38).

What are the key properties of 2-[[4-amino-2-[[5-amino-2-[(2-amino-3-methylpentanoyl)amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

2-[[4-amino-2-[[5-amino-2-[(2-amino-3-methylpentanoyl)amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid has a molecular weight of 536.59 g/mol, XLogP of -2.01, 16 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-amino-2-[[5-amino-2-[(2-amino-3-methylpentanoyl)amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 18293867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).