2-[[(2S)-2-[[(2R)-2-[[(2S)-2-aminopropanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)acetic acid

C15H21FN6O8 — CID 70404008

About 2-[[(2S)-2-[[(2R)-2-[[(2S)-2-aminopropanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)acetic acid

2-[[(2S)-2-[[(2R)-2-[[(2S)-2-aminopropanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)acetic acid (PubChem CID 70404008) has the molecular formula C15H21FN6O8 and a molecular weight of 432.37 g/mol. Its IUPAC name is 2-[[(2S)-2-[[(2R)-2-[[(2S)-2-aminopropanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)acetic acid.

Molecular Properties

• Compound Name: 2-[[(2S)-2-[[(2R)-2-[[(2S)-2-aminopropanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)acetic acid
• PubChem CID: 70404008
• Molecular Formula: C15H21FN6O8
• Molecular Weight: 432.37 g/mol
• Exact Mass: 432.14
• IUPAC Name: 2-[[(2S)-2-[[(2R)-2-[[(2S)-2-aminopropanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)acetic acid
• SMILES: C[C@H](N)C(=O)N[C@H](CO)C(=O)N[C@@H](C)C(=O)NC(C(=O)O)n1cc(F)c(=O)[nH]c1=O
• InChI: InChI=1S/C15H21FN6O8/c1-5(17)10(24)19-8(4-23)13(27)18-6(2)11(25)20-9(14(28)29)22-3-7(16)12(26)21-15(22)30/h3,5-6,8-9,23H,4,17H2,1-2H3,(H,18,27)(H,19,24)(H,20,25)(H,28,29)(H,21,26,30)/t5-,6-,8+,9?/m0/s1
• InChIKey: NMQVNYSOLPADAL-RRKDWRLDSA-N
• XLogP: -4.30
• TPSA: 225.71 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	432.37
LogP ≤ 5	-4.30
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-[[(2R)-2-[[(2S)-2-aminopropanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)acetic acid?

The IUPAC name of 2-[[(2S)-2-[[(2R)-2-[[(2S)-2-aminopropanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)acetic acid (CID 70404008) is 2-[[(2S)-2-[[(2R)-2-[[(2S)-2-aminopropanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)acetic acid.

What is the SMILES notation for 2-[[(2S)-2-[[(2R)-2-[[(2S)-2-aminopropanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)acetic acid?

The canonical SMILES for 2-[[(2S)-2-[[(2R)-2-[[(2S)-2-aminopropanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)acetic acid is C[C@H](N)C(=O)N[C@H](CO)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-[[(2R)-2-[[(2S)-2-aminopropanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)acetic acid?

The InChIKey is NMQVNYSOLPADAL-RRKDWRLDSA-N. The full InChI is InChI=1S/C15H21FN6O8/c1-5(17)10(24)19-8(4-23)13(27)18-6(2)11(25)20-9(14(28)29)22-3-7(16)12(26)21-15(22)30/h3,5-6,8-9,23H,4,17H2,1-2H3,(H,18,27)(H,19,24)(H,20,25)(H,28,29)(H,21,26,30)/t5-,6-,8+,9?/m0/s1.

What are the key properties of 2-[[(2S)-2-[[(2R)-2-[[(2S)-2-aminopropanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)acetic acid?

2-[[(2S)-2-[[(2R)-2-[[(2S)-2-aminopropanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)acetic acid has a molecular weight of 432.37 g/mol, XLogP of -4.30, 9 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2S)-2-[[(2R)-2-[[(2S)-2-aminopropanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)acetic acid is sourced from PubChem (CID 70404008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).