2-[[5-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoic acid

C23H35N5O8 — CID 22701796

About 2-[[5-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoic acid

2-[[5-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoic acid (PubChem CID 22701796) has the molecular formula C23H35N5O8 and a molecular weight of 509.56 g/mol. Its IUPAC name is 2-[[5-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoic acid.

Molecular Properties

• Compound Name: 2-[[5-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoic acid
• PubChem CID: 22701796
• Molecular Formula: C23H35N5O8
• Molecular Weight: 509.56 g/mol
• Exact Mass: 509.25
• IUPAC Name: 2-[[5-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoic acid
• SMILES: CCC(C)C(N)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CCC(N)=O)C(=O)NC(CO)C(=O)O
• InChI: InChI=1S/C23H35N5O8/c1-3-12(2)19(25)22(34)27-16(10-13-4-6-14(30)7-5-13)21(33)26-15(8-9-18(24)31)20(32)28-17(11-29)23(35)36/h4-7,12,15-17,19,29-30H,3,8-11,25H2,1-2H3,(H2,24,31)(H,26,33)(H,27,34)(H,28,32)(H,35,36)
• InChIKey: QAGHXONJYPXSCJ-UHFFFAOYSA-N
• XLogP: -1.90
• TPSA: 234.17 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.56
LogP ≤ 5	-1.90
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[[5-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoic acid (CID 22701796) is 2-[[5-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoic acid.

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

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

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

The InChIKey is QAGHXONJYPXSCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N5O8/c1-3-12(2)19(25)22(34)27-16(10-13-4-6-14(30)7-5-13)21(33)26-15(8-9-18(24)31)20(32)28-17(11-29)23(35)36/h4-7,12,15-17,19,29-30H,3,8-11,25H2,1-2H3,(H2,24,31)(H,26,33)(H,27,34)(H,28,32)(H,35,36).

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

2-[[5-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoic acid has a molecular weight of 509.56 g/mol, XLogP of -1.90, 15 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoic acid is sourced from PubChem (CID 22701796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).