(2S)-2-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]-4-methoxy-4-oxobutanoic acid

C11H13N3O7 — CID 63307202

IUPAC(2S)-2-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]-4-methoxy-4-oxobutanoic acid
SMILESCOC(=O)C[C@H](NC(=O)Cc1cc(=O)[nH]c(=O)[nH]1)C(=O)O
InChIInChI=1S/C11H13N3O7/c1-21-9(17)4-6(10(18)19)13-7(15)2-5-3-8(16)14-11(20)12-5/h3,6H,2,4H2,1H3,(H,13,15)(H,18,19)(H2,12,14,16,20)/t6-/m0/s1
InChIKeyDVJLGDLEAPAPDY-LURJTMIESA-N
MW299.24 g/mol
LogP-2.26
Rot. Bonds6

About (2S)-2-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]-4-methoxy-4-oxobutanoic acid

(2S)-2-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]-4-methoxy-4-oxobutanoic acid (PubChem CID 63307202) has the molecular formula C11H13N3O7 and a molecular weight of 299.24 g/mol. Its IUPAC name is (2S)-2-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]-4-methoxy-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]-4-methoxy-4-oxobutanoic acid
PubChem CID63307202
Molecular FormulaC11H13N3O7
Molecular Weight299.24 g/mol
Exact Mass299.08
IUPAC Name(2S)-2-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]-4-methoxy-4-oxobutanoic acid
SMILESCOC(=O)C[C@H](NC(=O)Cc1cc(=O)[nH]c(=O)[nH]1)C(=O)O
InChIInChI=1S/C11H13N3O7/c1-21-9(17)4-6(10(18)19)13-7(15)2-5-3-8(16)14-11(20)12-5/h3,6H,2,4H2,1H3,(H,13,15)(H,18,19)(H2,12,14,16,20)/t6-/m0/s1
InChIKeyDVJLGDLEAPAPDY-LURJTMIESA-N
XLogP-2.26
TPSA158.42 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.24
LogP ≤ 5-2.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]-4-methoxy-4-oxobutanoic acid with MolForge

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Related Compounds

4-amino-2-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]-4-oxobutanoic acid
CID 43171468
(2S)-2-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 61151688
(2S)-2-[[2-(3,4-dichlorophenyl)acetyl]amino]-4-methoxy-4-oxobutanoic acid
CID 63307074
(2S)-2-[[2-(4-aminophenyl)acetyl]amino]-4-methoxy-4-oxobutanoic acid
CID 63307180
(2S)-2-[[2-(2-hydroxyphenyl)acetyl]amino]-4-methoxy-4-oxobutanoic acid
CID 80741011
propan-2-yl 2-(2,4-dioxo-1H-pyrimidin-6-yl)acetate
CID 10751009
(2S)-2-[[2-(2-fluorophenyl)acetyl]amino]-4-methoxy-4-oxobutanoic acid
CID 63303756
(2S)-4-methoxy-2-[[2-(3-methoxyphenyl)acetyl]amino]-4-oxobutanoic acid
CID 63306930
(2S)-2-[[2-(5-amino-2-pyridinyl)acetyl]amino]-4-methoxy-4-oxobutanoic acid
CID 107338809
2-(2,4-dioxo-1H-pyrimidin-6-yl)-N-(3-hydroxy-2-methylpropyl)acetamide
CID 65037150
4-methoxy-2-(2-methylpropanoylamino)-4-oxobutanoic acid
CID 76989109
(2S)-4-methoxy-2-[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]-4-oxobutanoic acid
CID 63307024

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]-4-methoxy-4-oxobutanoic acid?
The IUPAC name of (2S)-2-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]-4-methoxy-4-oxobutanoic acid (CID 63307202) is (2S)-2-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]-4-methoxy-4-oxobutanoic acid.
What is the SMILES notation for (2S)-2-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]-4-methoxy-4-oxobutanoic acid?
The canonical SMILES for (2S)-2-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]-4-methoxy-4-oxobutanoic acid is COC(=O)C[C@H](NC(=O)Cc1cc(=O)[nH]c(=O)[nH]1)C(=O)O.
What is the InChIKey of (2S)-2-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]-4-methoxy-4-oxobutanoic acid?
The InChIKey is DVJLGDLEAPAPDY-LURJTMIESA-N. The full InChI is InChI=1S/C11H13N3O7/c1-21-9(17)4-6(10(18)19)13-7(15)2-5-3-8(16)14-11(20)12-5/h3,6H,2,4H2,1H3,(H,13,15)(H,18,19)(H2,12,14,16,20)/t6-/m0/s1.
What are the key properties of (2S)-2-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]-4-methoxy-4-oxobutanoic acid?
(2S)-2-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]-4-methoxy-4-oxobutanoic acid has a molecular weight of 299.24 g/mol, XLogP of -2.26, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]-4-methoxy-4-oxobutanoic acid is sourced from PubChem (CID 63307202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).