2-[[(2S)-2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]propanoyl]amino]-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)acetic acid

C18H27FN6O7 — CID 54273737

About 2-[[(2S)-2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]propanoyl]amino]-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)acetic acid

2-[[(2S)-2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]propanoyl]amino]-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)acetic acid (PubChem CID 54273737) has the molecular formula C18H27FN6O7 and a molecular weight of 458.45 g/mol. Its IUPAC name is 2-[[(2S)-2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]propanoyl]amino]-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)acetic acid.

Molecular Properties

• Compound Name: 2-[[(2S)-2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]propanoyl]amino]-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)acetic acid
• PubChem CID: 54273737
• Molecular Formula: C18H27FN6O7
• Molecular Weight: 458.45 g/mol
• Exact Mass: 458.19
• IUPAC Name: 2-[[(2S)-2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]propanoyl]amino]-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)acetic acid
• SMILES: CC(C)CC(NC(=O)C(C)N)C(=O)N[C@@H](C)C(=O)NC(C(=O)O)n1cc(F)c(=O)[nH]c1=O
• InChI: InChI=1S/C18H27FN6O7/c1-7(2)5-11(22-13(26)8(3)20)16(29)21-9(4)14(27)23-12(17(30)31)25-6-10(19)15(28)24-18(25)32/h6-9,11-12H,5,20H2,1-4H3,(H,21,29)(H,22,26)(H,23,27)(H,30,31)(H,24,28,32)/t8?,9-,11?,12?/m0/s1
• InChIKey: RLYJHWAQDQOTLX-UMQNOINZSA-N
• XLogP: -2.24
• TPSA: 205.48 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.45
LogP ≤ 5	-2.24
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]propanoyl]amino]-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)acetic acid?

The IUPAC name of 2-[[(2S)-2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]propanoyl]amino]-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)acetic acid (CID 54273737) is 2-[[(2S)-2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]propanoyl]amino]-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)acetic acid.

What is the SMILES notation for 2-[[(2S)-2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]propanoyl]amino]-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)acetic acid?

The canonical SMILES for 2-[[(2S)-2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]propanoyl]amino]-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)acetic acid is CC(C)CC(NC(=O)C(C)N)C(=O)N[C@@H](C)C(=O)NC(C(=O)O)n1cc(F)c(=O)[nH]c1=O.

What is the InChIKey of 2-[[(2S)-2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]propanoyl]amino]-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)acetic acid?

The InChIKey is RLYJHWAQDQOTLX-UMQNOINZSA-N. The full InChI is InChI=1S/C18H27FN6O7/c1-7(2)5-11(22-13(26)8(3)20)16(29)21-9(4)14(27)23-12(17(30)31)25-6-10(19)15(28)24-18(25)32/h6-9,11-12H,5,20H2,1-4H3,(H,21,29)(H,22,26)(H,23,27)(H,30,31)(H,24,28,32)/t8?,9-,11?,12?/m0/s1.

What are the key properties of 2-[[(2S)-2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]propanoyl]amino]-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)acetic acid?

2-[[(2S)-2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]propanoyl]amino]-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)acetic acid has a molecular weight of 458.45 g/mol, XLogP of -2.24, 10 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2S)-2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]propanoyl]amino]-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)acetic acid is sourced from PubChem (CID 54273737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).