3-[2-amino-5-[[2-methoxy-5-(2H-tetrazol-5-ylmethyl)phenyl]methyl]-6-[[(3S)-1-methylsulfanylheptan-3-yl]amino]pyrimidin-4-yl]propanoic acid

C25H36N8O3S — CID 134562838

About 3-[2-amino-5-[[2-methoxy-5-(2H-tetrazol-5-ylmethyl)phenyl]methyl]-6-[[(3S)-1-methylsulfanylheptan-3-yl]amino]pyrimidin-4-yl]propanoic acid

3-[2-amino-5-[[2-methoxy-5-(2H-tetrazol-5-ylmethyl)phenyl]methyl]-6-[[(3S)-1-methylsulfanylheptan-3-yl]amino]pyrimidin-4-yl]propanoic acid (PubChem CID 134562838) has the molecular formula C25H36N8O3S and a molecular weight of 528.68 g/mol. Its IUPAC name is 3-[2-amino-5-[[2-methoxy-5-(2H-tetrazol-5-ylmethyl)phenyl]methyl]-6-[[(3S)-1-methylsulfanylheptan-3-yl]amino]pyrimidin-4-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[2-amino-5-[[2-methoxy-5-(2H-tetrazol-5-ylmethyl)phenyl]methyl]-6-[[(3S)-1-methylsulfanylheptan-3-yl]amino]pyrimidin-4-yl]propanoic acid
• PubChem CID: 134562838
• Molecular Formula: C25H36N8O3S
• Molecular Weight: 528.68 g/mol
• Exact Mass: 528.26
• IUPAC Name: 3-[2-amino-5-[[2-methoxy-5-(2H-tetrazol-5-ylmethyl)phenyl]methyl]-6-[[(3S)-1-methylsulfanylheptan-3-yl]amino]pyrimidin-4-yl]propanoic acid
• SMILES: CCCC[C@@H](CCSC)Nc1nc(N)nc(CCC(=O)O)c1Cc1cc(Cc2nn[nH]n2)ccc1OC
• InChI: InChI=1S/C25H36N8O3S/c1-4-5-6-18(11-12-37-3)27-24-19(20(8-10-23(34)35)28-25(26)29-24)15-17-13-16(7-9-21(17)36-2)14-22-30-32-33-31-22/h7,9,13,18H,4-6,8,10-12,14-15H2,1-3H3,(H,34,35)(H3,26,27,28,29)(H,30,31,32,33)/t18-/m0/s1
• InChIKey: CTQMENXAVCFTSG-SFHVURJKSA-N
• XLogP: 3.50
• TPSA: 164.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.68
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-[2-amino-5-[[2-methoxy-5-(2H-tetrazol-5-ylmethyl)phenyl]methyl]-6-[[(3S)-1-methylsulfanylheptan-3-yl]amino]pyrimidin-4-yl]propanoic acid?

The IUPAC name of 3-[2-amino-5-[[2-methoxy-5-(2H-tetrazol-5-ylmethyl)phenyl]methyl]-6-[[(3S)-1-methylsulfanylheptan-3-yl]amino]pyrimidin-4-yl]propanoic acid (CID 134562838) is 3-[2-amino-5-[[2-methoxy-5-(2H-tetrazol-5-ylmethyl)phenyl]methyl]-6-[[(3S)-1-methylsulfanylheptan-3-yl]amino]pyrimidin-4-yl]propanoic acid.

What is the SMILES notation for 3-[2-amino-5-[[2-methoxy-5-(2H-tetrazol-5-ylmethyl)phenyl]methyl]-6-[[(3S)-1-methylsulfanylheptan-3-yl]amino]pyrimidin-4-yl]propanoic acid?

The canonical SMILES for 3-[2-amino-5-[[2-methoxy-5-(2H-tetrazol-5-ylmethyl)phenyl]methyl]-6-[[(3S)-1-methylsulfanylheptan-3-yl]amino]pyrimidin-4-yl]propanoic acid is CCCC[C@@H](CCSC)Nc1nc(N)nc(CCC(=O)O)c1Cc1cc(Cc2nn[nH]n2)ccc1OC.

What is the InChIKey of 3-[2-amino-5-[[2-methoxy-5-(2H-tetrazol-5-ylmethyl)phenyl]methyl]-6-[[(3S)-1-methylsulfanylheptan-3-yl]amino]pyrimidin-4-yl]propanoic acid?

The InChIKey is CTQMENXAVCFTSG-SFHVURJKSA-N. The full InChI is InChI=1S/C25H36N8O3S/c1-4-5-6-18(11-12-37-3)27-24-19(20(8-10-23(34)35)28-25(26)29-24)15-17-13-16(7-9-21(17)36-2)14-22-30-32-33-31-22/h7,9,13,18H,4-6,8,10-12,14-15H2,1-3H3,(H,34,35)(H3,26,27,28,29)(H,30,31,32,33)/t18-/m0/s1.

What are the key properties of 3-[2-amino-5-[[2-methoxy-5-(2H-tetrazol-5-ylmethyl)phenyl]methyl]-6-[[(3S)-1-methylsulfanylheptan-3-yl]amino]pyrimidin-4-yl]propanoic acid?

3-[2-amino-5-[[2-methoxy-5-(2H-tetrazol-5-ylmethyl)phenyl]methyl]-6-[[(3S)-1-methylsulfanylheptan-3-yl]amino]pyrimidin-4-yl]propanoic acid has a molecular weight of 528.68 g/mol, XLogP of 3.50, 16 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-amino-5-[[2-methoxy-5-(2H-tetrazol-5-ylmethyl)phenyl]methyl]-6-[[(3S)-1-methylsulfanylheptan-3-yl]amino]pyrimidin-4-yl]propanoic acid is sourced from PubChem (CID 134562838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).