(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(3,4,5-trimethyl-2,6-dioxopyrimidin-1-yl)phenyl]propanoic acid

C21H27N3O6 — CID 137353559

About (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(3,4,5-trimethyl-2,6-dioxopyrimidin-1-yl)phenyl]propanoic acid

(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(3,4,5-trimethyl-2,6-dioxopyrimidin-1-yl)phenyl]propanoic acid (PubChem CID 137353559) has the molecular formula C21H27N3O6 and a molecular weight of 417.46 g/mol. Its IUPAC name is (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(3,4,5-trimethyl-2,6-dioxopyrimidin-1-yl)phenyl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(3,4,5-trimethyl-2,6-dioxopyrimidin-1-yl)phenyl]propanoic acid
• PubChem CID: 137353559
• Molecular Formula: C21H27N3O6
• Molecular Weight: 417.46 g/mol
• Exact Mass: 417.19
• IUPAC Name: (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(3,4,5-trimethyl-2,6-dioxopyrimidin-1-yl)phenyl]propanoic acid
• SMILES: Cc1c(C)n(C)c(=O)n(-c2ccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)O)cc2)c1=O
• InChI: InChI=1S/C21H27N3O6/c1-12-13(2)23(6)20(29)24(17(12)25)15-9-7-14(8-10-15)11-16(18(26)27)22-19(28)30-21(3,4)5/h7-10,16H,11H2,1-6H3,(H,22,28)(H,26,27)/t16-/m0/s1
• InChIKey: AFNCHIJFMYLUFH-INIZCTEOSA-N
• XLogP: 1.67
• TPSA: 119.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	417.46
LogP ≤ 5	1.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(3,4,5-trimethyl-2,6-dioxopyrimidin-1-yl)phenyl]propanoic acid?

The IUPAC name of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(3,4,5-trimethyl-2,6-dioxopyrimidin-1-yl)phenyl]propanoic acid (CID 137353559) is (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(3,4,5-trimethyl-2,6-dioxopyrimidin-1-yl)phenyl]propanoic acid.

What is the SMILES notation for (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(3,4,5-trimethyl-2,6-dioxopyrimidin-1-yl)phenyl]propanoic acid?

The canonical SMILES for (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(3,4,5-trimethyl-2,6-dioxopyrimidin-1-yl)phenyl]propanoic acid is Cc1c(C)n(C)c(=O)n(-c2ccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)O)cc2)c1=O.

What is the InChIKey of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(3,4,5-trimethyl-2,6-dioxopyrimidin-1-yl)phenyl]propanoic acid?

The InChIKey is AFNCHIJFMYLUFH-INIZCTEOSA-N. The full InChI is InChI=1S/C21H27N3O6/c1-12-13(2)23(6)20(29)24(17(12)25)15-9-7-14(8-10-15)11-16(18(26)27)22-19(28)30-21(3,4)5/h7-10,16H,11H2,1-6H3,(H,22,28)(H,26,27)/t16-/m0/s1.

What are the key properties of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(3,4,5-trimethyl-2,6-dioxopyrimidin-1-yl)phenyl]propanoic acid?

(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(3,4,5-trimethyl-2,6-dioxopyrimidin-1-yl)phenyl]propanoic acid has a molecular weight of 417.46 g/mol, XLogP of 1.67, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(3,4,5-trimethyl-2,6-dioxopyrimidin-1-yl)phenyl]propanoic acid is sourced from PubChem (CID 137353559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).