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

C12H16FN5O6 — CID 54220275

IUPAC2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)acetic acid
SMILESC[C@H](N)C(=O)N[C@@H](C)C(=O)NC(C(=O)O)n1cc(F)c(=O)[nH]c1=O
InChIInChI=1S/C12H16FN5O6/c1-4(14)8(19)15-5(2)9(20)16-7(11(22)23)18-3-6(13)10(21)17-12(18)24/h3-5,7H,14H2,1-2H3,(H,15,19)(H,16,20)(H,22,23)(H,17,21,24)/t4-,5-,7?/m0/s1
InChIKeyQCBXGQAXXFFFQV-CNGBTNQNSA-N
MW345.29 g/mol
LogP-2.77
Rot. Bonds6

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

2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)acetic acid (PubChem CID 54220275) has the molecular formula C12H16FN5O6 and a molecular weight of 345.29 g/mol. Its IUPAC name is 2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)acetic acid.

Molecular Properties

Compound Name2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)acetic acid
PubChem CID54220275
Molecular FormulaC12H16FN5O6
Molecular Weight345.29 g/mol
Exact Mass345.11
IUPAC Name2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)acetic acid
SMILESC[C@H](N)C(=O)N[C@@H](C)C(=O)NC(C(=O)O)n1cc(F)c(=O)[nH]c1=O
InChIInChI=1S/C12H16FN5O6/c1-4(14)8(19)15-5(2)9(20)16-7(11(22)23)18-3-6(13)10(21)17-12(18)24/h3-5,7H,14H2,1-2H3,(H,15,19)(H,16,20)(H,22,23)(H,17,21,24)/t4-,5-,7?/m0/s1
InChIKeyQCBXGQAXXFFFQV-CNGBTNQNSA-N
XLogP-2.77
TPSA176.38 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.29
LogP ≤ 5-2.77
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze 2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)acetic acid with MolForge

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Related Compounds

(alphaS)-alpha-Amino-5-fluoro-3,4-dihydro-2,4-dioxo-1(2H)-pyrimidinepropanoic acid
CID 126569
[(1S)-1-carboxy-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)ethyl]azanium
CID 78224694
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
(S)-2-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)acetamido)propanamido)acetic acid
CID 44413656
(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
(2S)-2-(2,2-dimethylpropylamino)-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)propanoic acid
CID 56774514
3-(5-Fluoro-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)alanine
CID 1299
2(R)-(5-fluorouracil-1-yl)acetylglycin
CID 13876023
Methyl 2-[[2-(5-fluoro-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetate
CID 101652514
(2S)-2-(2,2-dimethylpropanoylamino)-3-(2,4-dioxopyrimidin-1-yl)propanoic acid
CID 56774528

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)acetic acid?
The IUPAC name of 2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)acetic acid (CID 54220275) is 2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)acetic acid.
What is the SMILES notation for 2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)acetic acid?
The canonical SMILES for 2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)acetic acid is 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-aminopropanoyl]amino]propanoyl]amino]-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)acetic acid?
The InChIKey is QCBXGQAXXFFFQV-CNGBTNQNSA-N. The full InChI is InChI=1S/C12H16FN5O6/c1-4(14)8(19)15-5(2)9(20)16-7(11(22)23)18-3-6(13)10(21)17-12(18)24/h3-5,7H,14H2,1-2H3,(H,15,19)(H,16,20)(H,22,23)(H,17,21,24)/t4-,5-,7?/m0/s1.
What are the key properties of 2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)acetic acid?
2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)acetic acid has a molecular weight of 345.29 g/mol, XLogP of -2.77, 6 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-aminopropanoyl]amino]propanoyl]amino]-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)acetic acid is sourced from PubChem (CID 54220275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).