(2S)-3-aminooxy-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]propanoic acid

C10H14N4O6 — CID 102524913

IUPAC(2S)-3-aminooxy-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]propanoic acid
SMILESCc1cn(CC(=O)N[C@@H](CON)C(=O)O)c(=O)[nH]c1=O
InChIInChI=1S/C10H14N4O6/c1-5-2-14(10(19)13-8(5)16)3-7(15)12-6(4-20-11)9(17)18/h2,6H,3-4,11H2,1H3,(H,12,15)(H,17,18)(H,13,16,19)/t6-/m0/s1
InChIKeyBLEFMXDPLMXSRP-LURJTMIESA-N
MW286.24 g/mol
LogP-2.70
Rot. Bonds6

About (2S)-3-aminooxy-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]propanoic acid

(2S)-3-aminooxy-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]propanoic acid (PubChem CID 102524913) has the molecular formula C10H14N4O6 and a molecular weight of 286.24 g/mol. Its IUPAC name is (2S)-3-aminooxy-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-aminooxy-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]propanoic acid
PubChem CID102524913
Molecular FormulaC10H14N4O6
Molecular Weight286.24 g/mol
Exact Mass286.09
IUPAC Name(2S)-3-aminooxy-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]propanoic acid
SMILESCc1cn(CC(=O)N[C@@H](CON)C(=O)O)c(=O)[nH]c1=O
InChIInChI=1S/C10H14N4O6/c1-5-2-14(10(19)13-8(5)16)3-7(15)12-6(4-20-11)9(17)18/h2,6H,3-4,11H2,1H3,(H,12,15)(H,17,18)(H,13,16,19)/t6-/m0/s1
InChIKeyBLEFMXDPLMXSRP-LURJTMIESA-N
XLogP-2.70
TPSA156.51 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.24
LogP ≤ 5-2.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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
(2S,3R)-2-((S)-2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)acetamido)propanamido)-3-hydroxybutanoic acid
CID 44413658
(2S,3R)-2-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)acetamido)acetamido)-3-hydroxybutanoic acid
CID 44413693
L-alanyl-2-(5-fluorouracil-1-yl)-L-glycine
CID 510391
N-[1-Hydroxy-2-(4-hydroxy-5-methyl-2-oxopyrimidin-1(2H)-yl)propylidene]alanine
CID 196362
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
2-[[(2S)-2-[[(2R)-2-(2-aminopropanoylamino)-3-hydroxypropanoyl]amino]propanoyl]amino]-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)acetic acid
CID 70404014
2-[2-(Carbonofluoridoylamino)ethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetic acid
CID 143914917
2-(Methylamino)-ethylglycine-carbonylmethylene-thymine
CID 3381447
2-Aminoethylglycine-carbonylmethylene-thymine
CID 3382776
N-[(2S)-2-aminopropyl]-N-[(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)acetyl]glycine
CID 49866502

Frequently Asked Questions

What is the IUPAC name of (2S)-3-aminooxy-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]propanoic acid?
The IUPAC name of (2S)-3-aminooxy-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]propanoic acid (CID 102524913) is (2S)-3-aminooxy-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-aminooxy-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-aminooxy-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]propanoic acid is Cc1cn(CC(=O)N[C@@H](CON)C(=O)O)c(=O)[nH]c1=O.
What is the InChIKey of (2S)-3-aminooxy-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]propanoic acid?
The InChIKey is BLEFMXDPLMXSRP-LURJTMIESA-N. The full InChI is InChI=1S/C10H14N4O6/c1-5-2-14(10(19)13-8(5)16)3-7(15)12-6(4-20-11)9(17)18/h2,6H,3-4,11H2,1H3,(H,12,15)(H,17,18)(H,13,16,19)/t6-/m0/s1.
What are the key properties of (2S)-3-aminooxy-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]propanoic acid?
(2S)-3-aminooxy-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]propanoic acid has a molecular weight of 286.24 g/mol, XLogP of -2.70, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-aminooxy-2-[[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]propanoic acid is sourced from PubChem (CID 102524913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).