(4S)-4-[[2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-5-oxo-5-phenylmethoxypentanoic acid

C26H32N4O8 — CID 40806608

About (4S)-4-[[2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-5-oxo-5-phenylmethoxypentanoic acid

(4S)-4-[[2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-5-oxo-5-phenylmethoxypentanoic acid (PubChem CID 40806608) has the molecular formula C26H32N4O8 and a molecular weight of 528.56 g/mol. Its IUPAC name is (4S)-4-[[2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-5-oxo-5-phenylmethoxypentanoic acid.

Molecular Properties

• Compound Name: (4S)-4-[[2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-5-oxo-5-phenylmethoxypentanoic acid
• PubChem CID: 40806608
• Molecular Formula: C26H32N4O8
• Molecular Weight: 528.56 g/mol
• Exact Mass: 528.22
• IUPAC Name: (4S)-4-[[2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-5-oxo-5-phenylmethoxypentanoic acid
• SMILES: C[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)OCc1ccccc1
• InChI: InChI=1S/C26H32N4O8/c1-16(29-25(36)20(27)13-17-7-9-19(31)10-8-17)24(35)28-14-22(32)30-21(11-12-23(33)34)26(37)38-15-18-5-3-2-4-6-18/h2-10,16,20-21,31H,11-15,27H2,1H3,(H,28,35)(H,29,36)(H,30,32)(H,33,34)/t16-,20-,21-/m0/s1
• InChIKey: NRIJNJDNIFIZDF-NDXORKPFSA-N
• XLogP: -0.02
• TPSA: 197.15 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.56
LogP ≤ 5	-0.02
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-5-oxo-5-phenylmethoxypentanoic acid?

The IUPAC name of (4S)-4-[[2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-5-oxo-5-phenylmethoxypentanoic acid (CID 40806608) is (4S)-4-[[2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-5-oxo-5-phenylmethoxypentanoic acid.

What is the SMILES notation for (4S)-4-[[2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-5-oxo-5-phenylmethoxypentanoic acid?

The canonical SMILES for (4S)-4-[[2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-5-oxo-5-phenylmethoxypentanoic acid is C[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)OCc1ccccc1.

What is the InChIKey of (4S)-4-[[2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-5-oxo-5-phenylmethoxypentanoic acid?

The InChIKey is NRIJNJDNIFIZDF-NDXORKPFSA-N. The full InChI is InChI=1S/C26H32N4O8/c1-16(29-25(36)20(27)13-17-7-9-19(31)10-8-17)24(35)28-14-22(32)30-21(11-12-23(33)34)26(37)38-15-18-5-3-2-4-6-18/h2-10,16,20-21,31H,11-15,27H2,1H3,(H,28,35)(H,29,36)(H,30,32)(H,33,34)/t16-,20-,21-/m0/s1.

What are the key properties of (4S)-4-[[2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-5-oxo-5-phenylmethoxypentanoic acid?

(4S)-4-[[2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-5-oxo-5-phenylmethoxypentanoic acid has a molecular weight of 528.56 g/mol, XLogP of -0.02, 14 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[[2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-5-oxo-5-phenylmethoxypentanoic acid is sourced from PubChem (CID 40806608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).