4-[(2-amino-3-methylpentanoyl)amino]-5-[[1-[(1-carboxy-2-methylpropyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

C25H38N4O8 — CID 18293788

About 4-[(2-amino-3-methylpentanoyl)amino]-5-[[1-[(1-carboxy-2-methylpropyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

4-[(2-amino-3-methylpentanoyl)amino]-5-[[1-[(1-carboxy-2-methylpropyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 18293788) has the molecular formula C25H38N4O8 and a molecular weight of 522.60 g/mol. Its IUPAC name is 4-[(2-amino-3-methylpentanoyl)amino]-5-[[1-[(1-carboxy-2-methylpropyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 4-[(2-amino-3-methylpentanoyl)amino]-5-[[1-[(1-carboxy-2-methylpropyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 18293788
• Molecular Formula: C25H38N4O8
• Molecular Weight: 522.60 g/mol
• Exact Mass: 522.27
• IUPAC Name: 4-[(2-amino-3-methylpentanoyl)amino]-5-[[1-[(1-carboxy-2-methylpropyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
• SMILES: CCC(C)C(N)C(=O)NC(CCC(=O)O)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(C(=O)O)C(C)C
• InChI: InChI=1S/C25H38N4O8/c1-5-14(4)20(26)24(35)27-17(10-11-19(31)32)22(33)28-18(12-15-6-8-16(30)9-7-15)23(34)29-21(13(2)3)25(36)37/h6-9,13-14,17-18,20-21,30H,5,10-12,26H2,1-4H3,(H,27,35)(H,28,33)(H,29,34)(H,31,32)(H,36,37)
• InChIKey: KZTIDQWZWAUPBA-UHFFFAOYSA-N
• XLogP: 0.37
• TPSA: 208.15 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.60
LogP ≤ 5	0.37
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[(2-amino-3-methylpentanoyl)amino]-5-[[1-[(1-carboxy-2-methylpropyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of 4-[(2-amino-3-methylpentanoyl)amino]-5-[[1-[(1-carboxy-2-methylpropyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (CID 18293788) is 4-[(2-amino-3-methylpentanoyl)amino]-5-[[1-[(1-carboxy-2-methylpropyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for 4-[(2-amino-3-methylpentanoyl)amino]-5-[[1-[(1-carboxy-2-methylpropyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for 4-[(2-amino-3-methylpentanoyl)amino]-5-[[1-[(1-carboxy-2-methylpropyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is CCC(C)C(N)C(=O)NC(CCC(=O)O)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(C(=O)O)C(C)C.

What is the InChIKey of 4-[(2-amino-3-methylpentanoyl)amino]-5-[[1-[(1-carboxy-2-methylpropyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is KZTIDQWZWAUPBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N4O8/c1-5-14(4)20(26)24(35)27-17(10-11-19(31)32)22(33)28-18(12-15-6-8-16(30)9-7-15)23(34)29-21(13(2)3)25(36)37/h6-9,13-14,17-18,20-21,30H,5,10-12,26H2,1-4H3,(H,27,35)(H,28,33)(H,29,34)(H,31,32)(H,36,37).

What are the key properties of 4-[(2-amino-3-methylpentanoyl)amino]-5-[[1-[(1-carboxy-2-methylpropyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

4-[(2-amino-3-methylpentanoyl)amino]-5-[[1-[(1-carboxy-2-methylpropyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 522.60 g/mol, XLogP of 0.37, 15 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2-amino-3-methylpentanoyl)amino]-5-[[1-[(1-carboxy-2-methylpropyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 18293788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).