3-[(6S)-6-[3-chloro-4-(3-methylbutylsulfanyl)phenyl]-6-methyl-2-oxo-5-propan-2-yl-1H-pyrimidin-3-yl]propanoic acid

C22H31ClN2O3S — CID 121465642

About 3-[(6S)-6-[3-chloro-4-(3-methylbutylsulfanyl)phenyl]-6-methyl-2-oxo-5-propan-2-yl-1H-pyrimidin-3-yl]propanoic acid

3-[(6S)-6-[3-chloro-4-(3-methylbutylsulfanyl)phenyl]-6-methyl-2-oxo-5-propan-2-yl-1H-pyrimidin-3-yl]propanoic acid (PubChem CID 121465642) has the molecular formula C22H31ClN2O3S and a molecular weight of 439.02 g/mol. Its IUPAC name is 3-[(6S)-6-[3-chloro-4-(3-methylbutylsulfanyl)phenyl]-6-methyl-2-oxo-5-propan-2-yl-1H-pyrimidin-3-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(6S)-6-[3-chloro-4-(3-methylbutylsulfanyl)phenyl]-6-methyl-2-oxo-5-propan-2-yl-1H-pyrimidin-3-yl]propanoic acid
• PubChem CID: 121465642
• Molecular Formula: C22H31ClN2O3S
• Molecular Weight: 439.02 g/mol
• Exact Mass: 438.17
• IUPAC Name: 3-[(6S)-6-[3-chloro-4-(3-methylbutylsulfanyl)phenyl]-6-methyl-2-oxo-5-propan-2-yl-1H-pyrimidin-3-yl]propanoic acid
• SMILES: CC(C)CCSc1ccc([C@]2(C)NC(=O)N(CCC(=O)O)C=C2C(C)C)cc1Cl
• InChI: InChI=1S/C22H31ClN2O3S/c1-14(2)9-11-29-19-7-6-16(12-18(19)23)22(5)17(15(3)4)13-25(21(28)24-22)10-8-20(26)27/h6-7,12-15H,8-11H2,1-5H3,(H,24,28)(H,26,27)/t22-/m0/s1
• InChIKey: HFGJIWBSQLHKOO-QFIPXVFZSA-N
• XLogP: 5.73
• TPSA: 69.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	439.02
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3-[(6S)-6-[3-chloro-4-(3-methylbutylsulfanyl)phenyl]-6-methyl-2-oxo-5-propan-2-yl-1H-pyrimidin-3-yl]propanoic acid?

The IUPAC name of 3-[(6S)-6-[3-chloro-4-(3-methylbutylsulfanyl)phenyl]-6-methyl-2-oxo-5-propan-2-yl-1H-pyrimidin-3-yl]propanoic acid (CID 121465642) is 3-[(6S)-6-[3-chloro-4-(3-methylbutylsulfanyl)phenyl]-6-methyl-2-oxo-5-propan-2-yl-1H-pyrimidin-3-yl]propanoic acid.

What is the SMILES notation for 3-[(6S)-6-[3-chloro-4-(3-methylbutylsulfanyl)phenyl]-6-methyl-2-oxo-5-propan-2-yl-1H-pyrimidin-3-yl]propanoic acid?

The canonical SMILES for 3-[(6S)-6-[3-chloro-4-(3-methylbutylsulfanyl)phenyl]-6-methyl-2-oxo-5-propan-2-yl-1H-pyrimidin-3-yl]propanoic acid is CC(C)CCSc1ccc([C@]2(C)NC(=O)N(CCC(=O)O)C=C2C(C)C)cc1Cl.

What is the InChIKey of 3-[(6S)-6-[3-chloro-4-(3-methylbutylsulfanyl)phenyl]-6-methyl-2-oxo-5-propan-2-yl-1H-pyrimidin-3-yl]propanoic acid?

The InChIKey is HFGJIWBSQLHKOO-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H31ClN2O3S/c1-14(2)9-11-29-19-7-6-16(12-18(19)23)22(5)17(15(3)4)13-25(21(28)24-22)10-8-20(26)27/h6-7,12-15H,8-11H2,1-5H3,(H,24,28)(H,26,27)/t22-/m0/s1.

What are the key properties of 3-[(6S)-6-[3-chloro-4-(3-methylbutylsulfanyl)phenyl]-6-methyl-2-oxo-5-propan-2-yl-1H-pyrimidin-3-yl]propanoic acid?

3-[(6S)-6-[3-chloro-4-(3-methylbutylsulfanyl)phenyl]-6-methyl-2-oxo-5-propan-2-yl-1H-pyrimidin-3-yl]propanoic acid has a molecular weight of 439.02 g/mol, XLogP of 5.73, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(6S)-6-[3-chloro-4-(3-methylbutylsulfanyl)phenyl]-6-methyl-2-oxo-5-propan-2-yl-1H-pyrimidin-3-yl]propanoic acid is sourced from PubChem (CID 121465642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).