2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid

C29H36N6O6S — CID 19955040

About 2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid

2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid (PubChem CID 19955040) has the molecular formula C29H36N6O6S and a molecular weight of 596.71 g/mol. Its IUPAC name is 2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
• PubChem CID: 19955040
• Molecular Formula: C29H36N6O6S
• Molecular Weight: 596.71 g/mol
• Exact Mass: 596.24
• IUPAC Name: 2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
• SMILES: CSCCC(NC(=O)C(N)Cc1ccc(O)cc1)C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1cnc[nH]1)C(=O)O
• InChI: InChI=1S/C29H36N6O6S/c1-42-12-11-23(33-26(37)22(30)13-19-7-9-21(36)10-8-19)27(38)34-24(14-18-5-3-2-4-6-18)28(39)35-25(29(40)41)15-20-16-31-17-32-20/h2-10,16-17,22-25,36H,11-15,30H2,1H3,(H,31,32)(H,33,37)(H,34,38)(H,35,39)(H,40,41)
• InChIKey: ORFAGKCCUAOGLB-UHFFFAOYSA-N
• XLogP: 0.76
• TPSA: 199.53 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.71
LogP ≤ 5	0.76
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?

The IUPAC name of 2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid (CID 19955040) is 2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid.

What is the SMILES notation for 2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?

The canonical SMILES for 2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid is CSCCC(NC(=O)C(N)Cc1ccc(O)cc1)C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1cnc[nH]1)C(=O)O.

What is the InChIKey of 2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?

The InChIKey is ORFAGKCCUAOGLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N6O6S/c1-42-12-11-23(33-26(37)22(30)13-19-7-9-21(36)10-8-19)27(38)34-24(14-18-5-3-2-4-6-18)28(39)35-25(29(40)41)15-20-16-31-17-32-20/h2-10,16-17,22-25,36H,11-15,30H2,1H3,(H,31,32)(H,33,37)(H,34,38)(H,35,39)(H,40,41).

What are the key properties of 2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?

2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid has a molecular weight of 596.71 g/mol, XLogP of 0.76, 16 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid is sourced from PubChem (CID 19955040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).