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

C12H17FN4O5 — CID 57263676

IUPAC(2R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)acetic acid
SMILESCC(C)C[C@H](N)C(=O)N[C@@H](C(=O)O)n1cc(F)c(=O)[nH]c1=O
InChIInChI=1S/C12H17FN4O5/c1-5(2)3-7(14)10(19)15-8(11(20)21)17-4-6(13)9(18)16-12(17)22/h4-5,7-8H,3,14H2,1-2H3,(H,15,19)(H,20,21)(H,16,18,22)/t7-,8+/m0/s1
InChIKeyVCCKZVPYLNJYIN-JGVFFNPUSA-N
MW316.29 g/mol
LogP-1.25
Rot. Bonds6

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

(2R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)acetic acid (PubChem CID 57263676) has the molecular formula C12H17FN4O5 and a molecular weight of 316.29 g/mol. Its IUPAC name is (2R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)acetic acid.

Molecular Properties

Compound Name(2R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)acetic acid
PubChem CID57263676
Molecular FormulaC12H17FN4O5
Molecular Weight316.29 g/mol
Exact Mass316.12
IUPAC Name(2R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)acetic acid
SMILESCC(C)C[C@H](N)C(=O)N[C@@H](C(=O)O)n1cc(F)c(=O)[nH]c1=O
InChIInChI=1S/C12H17FN4O5/c1-5(2)3-7(14)10(19)15-8(11(20)21)17-4-6(13)9(18)16-12(17)22/h4-5,7-8H,3,14H2,1-2H3,(H,15,19)(H,20,21)(H,16,18,22)/t7-,8+/m0/s1
InChIKeyVCCKZVPYLNJYIN-JGVFFNPUSA-N
XLogP-1.25
TPSA147.28 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.29
LogP ≤ 5-1.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

Tripeptide-based inhibitor, 14t
CID 9938068
2-[[(2S)-2-aminopropanoyl]amino]-2-(5-fluoro-2,4-dioxo-pyrimidin-1-yl)acetic acid
CID 510393
L-alanyl-2-(5-fluorouracil-1-yl)-D-glycine
CID 510392
5-Fluoroorotyl-leucyl-leucine
CID 44382999
(2S)-2-[[(2S)-2-[[4-[(5-fluoro-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl)amino]-4-oxobutanoyl]amino]propanoyl]amino]-4-methylpentanoic acid
CID 44383546
(2S)-2-[[(2S)-2-[[4-[(5-fluoro-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl)amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 44383689
2-[[2-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 44383690
(2S)-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(hexanoylamino)propanoic acid
CID 56774495
(2S)-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-[(1-methylpiperidin-4-yl)amino]propanoic acid
CID 56774513
L-alanyl-2-(5-fluorouracil-1-yl)-L-glycine
CID 510391
(2S)-2-(cyclobutanecarbonylamino)-3-(5-ethyl-2,4-dioxopyrimidin-1-yl)propanoic acid
CID 56774481
2-[[(2S)-2-[(2-amino-4-methylpentanoyl)amino]propanoyl]amino]-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)acetic acid
CID 53702939

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)acetic acid?
The IUPAC name of (2R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)acetic acid (CID 57263676) is (2R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)acetic acid.
What is the SMILES notation for (2R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)acetic acid?
The canonical SMILES for (2R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)acetic acid is CC(C)C[C@H](N)C(=O)N[C@@H](C(=O)O)n1cc(F)c(=O)[nH]c1=O.
What is the InChIKey of (2R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)acetic acid?
The InChIKey is VCCKZVPYLNJYIN-JGVFFNPUSA-N. The full InChI is InChI=1S/C12H17FN4O5/c1-5(2)3-7(14)10(19)15-8(11(20)21)17-4-6(13)9(18)16-12(17)22/h4-5,7-8H,3,14H2,1-2H3,(H,15,19)(H,20,21)(H,16,18,22)/t7-,8+/m0/s1.
What are the key properties of (2R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)acetic acid?
(2R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)acetic acid has a molecular weight of 316.29 g/mol, XLogP of -1.25, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)acetic acid is sourced from PubChem (CID 57263676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).