methyl 2-[6-oxo-2-[(2S)-1-oxo-1-[[(1S)-1-phenylbutyl]amino]propan-2-yl]sulfanyl-1H-pyrimidin-4-yl]acetate

C20H25N3O4S — CID 135780789

About methyl 2-[6-oxo-2-[(2S)-1-oxo-1-[[(1S)-1-phenylbutyl]amino]propan-2-yl]sulfanyl-1H-pyrimidin-4-yl]acetate

methyl 2-[6-oxo-2-[(2S)-1-oxo-1-[[(1S)-1-phenylbutyl]amino]propan-2-yl]sulfanyl-1H-pyrimidin-4-yl]acetate (PubChem CID 135780789) has the molecular formula C20H25N3O4S and a molecular weight of 403.50 g/mol. Its IUPAC name is methyl 2-[6-oxo-2-[(2S)-1-oxo-1-[[(1S)-1-phenylbutyl]amino]propan-2-yl]sulfanyl-1H-pyrimidin-4-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[6-oxo-2-[(2S)-1-oxo-1-[[(1S)-1-phenylbutyl]amino]propan-2-yl]sulfanyl-1H-pyrimidin-4-yl]acetate
• PubChem CID: 135780789
• Molecular Formula: C20H25N3O4S
• Molecular Weight: 403.50 g/mol
• Exact Mass: 403.16
• IUPAC Name: methyl 2-[6-oxo-2-[(2S)-1-oxo-1-[[(1S)-1-phenylbutyl]amino]propan-2-yl]sulfanyl-1H-pyrimidin-4-yl]acetate
• SMILES: CCC[C@H](NC(=O)[C@H](C)Sc1nc(CC(=O)OC)cc(=O)[nH]1)c1ccccc1
• InChI: InChI=1S/C20H25N3O4S/c1-4-8-16(14-9-6-5-7-10-14)22-19(26)13(2)28-20-21-15(11-17(24)23-20)12-18(25)27-3/h5-7,9-11,13,16H,4,8,12H2,1-3H3,(H,22,26)(H,21,23,24)/t13-,16-/m0/s1
• InChIKey: GDJFGYFUJSPFLA-BBRMVZONSA-N
• XLogP: 2.62
• TPSA: 101.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	403.50
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-oxo-2-[(2S)-1-oxo-1-[[(1S)-1-phenylbutyl]amino]propan-2-yl]sulfanyl-1H-pyrimidin-4-yl]acetate?

The IUPAC name of methyl 2-[6-oxo-2-[(2S)-1-oxo-1-[[(1S)-1-phenylbutyl]amino]propan-2-yl]sulfanyl-1H-pyrimidin-4-yl]acetate (CID 135780789) is methyl 2-[6-oxo-2-[(2S)-1-oxo-1-[[(1S)-1-phenylbutyl]amino]propan-2-yl]sulfanyl-1H-pyrimidin-4-yl]acetate.

What is the SMILES notation for methyl 2-[6-oxo-2-[(2S)-1-oxo-1-[[(1S)-1-phenylbutyl]amino]propan-2-yl]sulfanyl-1H-pyrimidin-4-yl]acetate?

The canonical SMILES for methyl 2-[6-oxo-2-[(2S)-1-oxo-1-[[(1S)-1-phenylbutyl]amino]propan-2-yl]sulfanyl-1H-pyrimidin-4-yl]acetate is CCC[C@H](NC(=O)[C@H](C)Sc1nc(CC(=O)OC)cc(=O)[nH]1)c1ccccc1.

What is the InChIKey of methyl 2-[6-oxo-2-[(2S)-1-oxo-1-[[(1S)-1-phenylbutyl]amino]propan-2-yl]sulfanyl-1H-pyrimidin-4-yl]acetate?

The InChIKey is GDJFGYFUJSPFLA-BBRMVZONSA-N. The full InChI is InChI=1S/C20H25N3O4S/c1-4-8-16(14-9-6-5-7-10-14)22-19(26)13(2)28-20-21-15(11-17(24)23-20)12-18(25)27-3/h5-7,9-11,13,16H,4,8,12H2,1-3H3,(H,22,26)(H,21,23,24)/t13-,16-/m0/s1.

What are the key properties of methyl 2-[6-oxo-2-[(2S)-1-oxo-1-[[(1S)-1-phenylbutyl]amino]propan-2-yl]sulfanyl-1H-pyrimidin-4-yl]acetate?

methyl 2-[6-oxo-2-[(2S)-1-oxo-1-[[(1S)-1-phenylbutyl]amino]propan-2-yl]sulfanyl-1H-pyrimidin-4-yl]acetate has a molecular weight of 403.50 g/mol, XLogP of 2.62, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[6-oxo-2-[(2S)-1-oxo-1-[[(1S)-1-phenylbutyl]amino]propan-2-yl]sulfanyl-1H-pyrimidin-4-yl]acetate is sourced from PubChem (CID 135780789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).