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

C15H22FN5O6 — CID 70403758

IUPAC2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]propanoyl]amino]-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)acetic acid
SMILESCC(C)C[C@H](N)C(=O)N[C@@H](C)C(=O)NC(C(=O)O)n1cc(F)c(=O)[nH]c1=O
InChIInChI=1S/C15H22FN5O6/c1-6(2)4-9(17)13(24)18-7(3)11(22)19-10(14(25)26)21-5-8(16)12(23)20-15(21)27/h5-7,9-10H,4,17H2,1-3H3,(H,18,24)(H,19,22)(H,25,26)(H,20,23,27)/t7-,9-,10?/m0/s1
InChIKeyBVEADNHCOUHWBQ-OKKRDJTBSA-N
MW387.37 g/mol
LogP-1.75
Rot. Bonds8

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

2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]propanoyl]amino]-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)acetic acid (PubChem CID 70403758) has the molecular formula C15H22FN5O6 and a molecular weight of 387.37 g/mol. Its IUPAC name is 2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]propanoyl]amino]-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)acetic acid.

Molecular Properties

Compound Name2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]propanoyl]amino]-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)acetic acid
PubChem CID70403758
Molecular FormulaC15H22FN5O6
Molecular Weight387.37 g/mol
Exact Mass387.16
IUPAC Name2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]propanoyl]amino]-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)acetic acid
SMILESCC(C)C[C@H](N)C(=O)N[C@@H](C)C(=O)NC(C(=O)O)n1cc(F)c(=O)[nH]c1=O
InChIInChI=1S/C15H22FN5O6/c1-6(2)4-9(17)13(24)18-7(3)11(22)19-10(14(25)26)21-5-8(16)12(23)20-15(21)27/h5-7,9-10H,4,17H2,1-3H3,(H,18,24)(H,19,22)(H,25,26)(H,20,23,27)/t7-,9-,10?/m0/s1
InChIKeyBVEADNHCOUHWBQ-OKKRDJTBSA-N
XLogP-1.75
TPSA176.38 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.37
LogP ≤ 5-1.75
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]propanoyl]amino]-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)acetic acid?
The IUPAC name of 2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]propanoyl]amino]-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)acetic acid (CID 70403758) is 2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]propanoyl]amino]-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)acetic acid.
What is the SMILES notation for 2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]propanoyl]amino]-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)acetic acid?
The canonical SMILES for 2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]propanoyl]amino]-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)acetic acid is CC(C)C[C@H](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-[[(2S)-2-amino-4-methylpentanoyl]amino]propanoyl]amino]-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)acetic acid?
The InChIKey is BVEADNHCOUHWBQ-OKKRDJTBSA-N. The full InChI is InChI=1S/C15H22FN5O6/c1-6(2)4-9(17)13(24)18-7(3)11(22)19-10(14(25)26)21-5-8(16)12(23)20-15(21)27/h5-7,9-10H,4,17H2,1-3H3,(H,18,24)(H,19,22)(H,25,26)(H,20,23,27)/t7-,9-,10?/m0/s1.
What are the key properties of 2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]propanoyl]amino]-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)acetic acid?
2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]propanoyl]amino]-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)acetic acid has a molecular weight of 387.37 g/mol, XLogP of -1.75, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]propanoyl]amino]-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)acetic acid is sourced from PubChem (CID 70403758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).