3-amino-4-[[(2S,3R)-1-[[(2S)-1-[[carboxy-(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-oxobutanoic acid

C17H23FN6O10 — CID 70403806

About 3-amino-4-[[(2S,3R)-1-[[(2S)-1-[[carboxy-(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-oxobutanoic acid

3-amino-4-[[(2S,3R)-1-[[(2S)-1-[[carboxy-(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 70403806) has the molecular formula C17H23FN6O10 and a molecular weight of 490.40 g/mol. Its IUPAC name is 3-amino-4-[[(2S,3R)-1-[[(2S)-1-[[carboxy-(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 3-amino-4-[[(2S,3R)-1-[[(2S)-1-[[carboxy-(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
• PubChem CID: 70403806
• Molecular Formula: C17H23FN6O10
• Molecular Weight: 490.40 g/mol
• Exact Mass: 490.15
• IUPAC Name: 3-amino-4-[[(2S,3R)-1-[[(2S)-1-[[carboxy-(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
• SMILES: C[C@H](NC(=O)[C@@H](NC(=O)C(N)CC(=O)O)[C@@H](C)O)C(=O)NC(C(=O)O)n1cc(F)c(=O)[nH]c1=O
• InChI: InChI=1S/C17H23FN6O10/c1-5(20-15(31)10(6(2)25)21-14(30)8(19)3-9(26)27)12(28)22-11(16(32)33)24-4-7(18)13(29)23-17(24)34/h4-6,8,10-11,25H,3,19H2,1-2H3,(H,20,31)(H,21,30)(H,22,28)(H,26,27)(H,32,33)(H,23,29,34)/t5-,6+,8?,10-,11?/m0/s1
• InChIKey: VKBLWOAZNLZIBT-DTAIBULISA-N
• XLogP: -4.45
• TPSA: 263.01 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.40
LogP ≤ 5	-4.45
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[[(2S,3R)-1-[[(2S)-1-[[carboxy-(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-oxobutanoic acid?

The IUPAC name of 3-amino-4-[[(2S,3R)-1-[[(2S)-1-[[carboxy-(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-oxobutanoic acid (CID 70403806) is 3-amino-4-[[(2S,3R)-1-[[(2S)-1-[[carboxy-(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-oxobutanoic acid.

What is the SMILES notation for 3-amino-4-[[(2S,3R)-1-[[(2S)-1-[[carboxy-(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-oxobutanoic acid?

The canonical SMILES for 3-amino-4-[[(2S,3R)-1-[[(2S)-1-[[carboxy-(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-oxobutanoic acid is C[C@H](NC(=O)[C@@H](NC(=O)C(N)CC(=O)O)[C@@H](C)O)C(=O)NC(C(=O)O)n1cc(F)c(=O)[nH]c1=O.

What is the InChIKey of 3-amino-4-[[(2S,3R)-1-[[(2S)-1-[[carboxy-(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-oxobutanoic acid?

The InChIKey is VKBLWOAZNLZIBT-DTAIBULISA-N. The full InChI is InChI=1S/C17H23FN6O10/c1-5(20-15(31)10(6(2)25)21-14(30)8(19)3-9(26)27)12(28)22-11(16(32)33)24-4-7(18)13(29)23-17(24)34/h4-6,8,10-11,25H,3,19H2,1-2H3,(H,20,31)(H,21,30)(H,22,28)(H,26,27)(H,32,33)(H,23,29,34)/t5-,6+,8?,10-,11?/m0/s1.

What are the key properties of 3-amino-4-[[(2S,3R)-1-[[(2S)-1-[[carboxy-(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-oxobutanoic acid?

3-amino-4-[[(2S,3R)-1-[[(2S)-1-[[carboxy-(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 490.40 g/mol, XLogP of -4.45, 11 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-4-[[(2S,3R)-1-[[(2S)-1-[[carboxy-(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 70403806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).