(4S)-4-amino-5-[(3S,4S)-3-(5-bromo-2,4-dioxopyrimidin-1-yl)-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-5-oxopentanoic acid

C19H27BrN4O7 — CID 110158394

About (4S)-4-amino-5-[(3S,4S)-3-(5-bromo-2,4-dioxopyrimidin-1-yl)-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-5-oxopentanoic acid

(4S)-4-amino-5-[(3S,4S)-3-(5-bromo-2,4-dioxopyrimidin-1-yl)-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-5-oxopentanoic acid (PubChem CID 110158394) has the molecular formula C19H27BrN4O7 and a molecular weight of 503.35 g/mol. Its IUPAC name is (4S)-4-amino-5-[(3S,4S)-3-(5-bromo-2,4-dioxopyrimidin-1-yl)-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-4-amino-5-[(3S,4S)-3-(5-bromo-2,4-dioxopyrimidin-1-yl)-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-5-oxopentanoic acid
• PubChem CID: 110158394
• Molecular Formula: C19H27BrN4O7
• Molecular Weight: 503.35 g/mol
• Exact Mass: 502.11
• IUPAC Name: (4S)-4-amino-5-[(3S,4S)-3-(5-bromo-2,4-dioxopyrimidin-1-yl)-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-5-oxopentanoic acid
• SMILES: C[C@]1(O)CC2(CCN(C(=O)[C@@H](N)CCC(=O)O)CC2)OC[C@@H]1n1cc(Br)c(=O)[nH]c1=O
• InChI: InChI=1S/C19H27BrN4O7/c1-18(30)10-19(31-9-13(18)24-8-11(20)15(27)22-17(24)29)4-6-23(7-5-19)16(28)12(21)2-3-14(25)26/h8,12-13,30H,2-7,9-10,21H2,1H3,(H,25,26)(H,22,27,29)/t12-,13-,18-/m0/s1
• InChIKey: FWSQTOAYGMRAPW-LXIYXOSZSA-N
• XLogP: -0.44
• TPSA: 167.95 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.35
LogP ≤ 5	-0.44
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (4S)-4-amino-5-[(3S,4S)-3-(5-bromo-2,4-dioxopyrimidin-1-yl)-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-5-oxopentanoic acid?

The IUPAC name of (4S)-4-amino-5-[(3S,4S)-3-(5-bromo-2,4-dioxopyrimidin-1-yl)-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-5-oxopentanoic acid (CID 110158394) is (4S)-4-amino-5-[(3S,4S)-3-(5-bromo-2,4-dioxopyrimidin-1-yl)-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-4-amino-5-[(3S,4S)-3-(5-bromo-2,4-dioxopyrimidin-1-yl)-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-5-oxopentanoic acid?

The canonical SMILES for (4S)-4-amino-5-[(3S,4S)-3-(5-bromo-2,4-dioxopyrimidin-1-yl)-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-5-oxopentanoic acid is C[C@]1(O)CC2(CCN(C(=O)[C@@H](N)CCC(=O)O)CC2)OC[C@@H]1n1cc(Br)c(=O)[nH]c1=O.

What is the InChIKey of (4S)-4-amino-5-[(3S,4S)-3-(5-bromo-2,4-dioxopyrimidin-1-yl)-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-5-oxopentanoic acid?

The InChIKey is FWSQTOAYGMRAPW-LXIYXOSZSA-N. The full InChI is InChI=1S/C19H27BrN4O7/c1-18(30)10-19(31-9-13(18)24-8-11(20)15(27)22-17(24)29)4-6-23(7-5-19)16(28)12(21)2-3-14(25)26/h8,12-13,30H,2-7,9-10,21H2,1H3,(H,25,26)(H,22,27,29)/t12-,13-,18-/m0/s1.

What are the key properties of (4S)-4-amino-5-[(3S,4S)-3-(5-bromo-2,4-dioxopyrimidin-1-yl)-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-5-oxopentanoic acid?

(4S)-4-amino-5-[(3S,4S)-3-(5-bromo-2,4-dioxopyrimidin-1-yl)-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-5-oxopentanoic acid has a molecular weight of 503.35 g/mol, XLogP of -0.44, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-amino-5-[(3S,4S)-3-(5-bromo-2,4-dioxopyrimidin-1-yl)-4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-5-oxopentanoic acid is sourced from PubChem (CID 110158394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).