(2S)-2-amino-3-methylbutanoic acid;2,4-dioxo-1H-pyrimidine-6-carboxylic acid

C10H15N3O6 — CID 68612455

IUPAC(2S)-2-amino-3-methylbutanoic acid;2,4-dioxo-1H-pyrimidine-6-carboxylic acid
SMILESCC(C)[C@H](N)C(=O)O.O=C(O)c1cc(=O)[nH]c(=O)[nH]1
InChIInChI=1S/C5H4N2O4.C5H11NO2/c8-3-1-2(4(9)10)6-5(11)7-3;1-3(2)4(6)5(7)8/h1H,(H,9,10)(H2,6,7,8,11);3-4H,6H2,1-2H3,(H,7,8)/t;4-/m.0/s1
InChIKeyBNPHJMQHYVAHIE-VWMHFEHESA-N
MW273.25 g/mol
LogP-1.18
Rot. Bonds3

About (2S)-2-amino-3-methylbutanoic acid;2,4-dioxo-1H-pyrimidine-6-carboxylic acid

(2S)-2-amino-3-methylbutanoic acid;2,4-dioxo-1H-pyrimidine-6-carboxylic acid (PubChem CID 68612455) has the molecular formula C10H15N3O6 and a molecular weight of 273.25 g/mol. Its IUPAC name is (2S)-2-amino-3-methylbutanoic acid;2,4-dioxo-1H-pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-methylbutanoic acid;2,4-dioxo-1H-pyrimidine-6-carboxylic acid
PubChem CID68612455
Molecular FormulaC10H15N3O6
Molecular Weight273.25 g/mol
Exact Mass273.10
IUPAC Name(2S)-2-amino-3-methylbutanoic acid;2,4-dioxo-1H-pyrimidine-6-carboxylic acid
SMILESCC(C)[C@H](N)C(=O)O.O=C(O)c1cc(=O)[nH]c(=O)[nH]1
InChIInChI=1S/C5H4N2O4.C5H11NO2/c8-3-1-2(4(9)10)6-5(11)7-3;1-3(2)4(6)5(7)8/h1H,(H,9,10)(H2,6,7,8,11);3-4H,6H2,1-2H3,(H,7,8)/t;4-/m.0/s1
InChIKeyBNPHJMQHYVAHIE-VWMHFEHESA-N
XLogP-1.18
TPSA166.34 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.25
LogP ≤ 5-1.18
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2,6-Dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamido)-3-methylbutanoic acid
CID 24704998
2-amino-3-methylbutanoic acid;2,4-dioxo-1H-pyrimidine-6-carboxylic acid
CID 68612454
2,4-dioxo-1H-pyrimidine-6-carboxylic acid;propanoic acid
CID 68985786
2,4-dioxo-1H-pyrimidine-6-carboxylic acid;ethanamine
CID 69914205
[(2S)-2-amino-3-methylbutanoyl] 2,4-dioxo-1H-pyrimidine-6-carboxylate
CID 87514967
3-methyl-2-(6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)butanoic acid
CID 122640246
(2S)-2-amino-3-methylbutanoic acid;6-amino-1H-pyrimidine-2,4-dione
CID 134205603
2-aminoacetic acid;2,4-dioxo-1H-pyrimidine-6-carboxylic acid
CID 158457780
(2S,3S)-2-amino-3-methylpentanoic acid;2,4-dioxo-1H-pyrimidine-6-carboxylic acid
CID 161566647
2,4-dioxo-1H-pyrimidine-6-carboxylic acid;2-methylbutan-2-amine
CID 173485610
(2S)-2-amino-4-methylpentanoic acid;2,4-dioxo-1H-pyrimidine-6-carboxylic acid;nitric acid
CID 176246831
(2S)-2-aminopropanoic acid;2,4-dioxo-1H-pyrimidine-6-carboxylic acid;nitric acid
CID 176246842

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-methylbutanoic acid;2,4-dioxo-1H-pyrimidine-6-carboxylic acid?
The IUPAC name of (2S)-2-amino-3-methylbutanoic acid;2,4-dioxo-1H-pyrimidine-6-carboxylic acid (CID 68612455) is (2S)-2-amino-3-methylbutanoic acid;2,4-dioxo-1H-pyrimidine-6-carboxylic acid.
What is the SMILES notation for (2S)-2-amino-3-methylbutanoic acid;2,4-dioxo-1H-pyrimidine-6-carboxylic acid?
The canonical SMILES for (2S)-2-amino-3-methylbutanoic acid;2,4-dioxo-1H-pyrimidine-6-carboxylic acid is CC(C)[C@H](N)C(=O)O.O=C(O)c1cc(=O)[nH]c(=O)[nH]1.
What is the InChIKey of (2S)-2-amino-3-methylbutanoic acid;2,4-dioxo-1H-pyrimidine-6-carboxylic acid?
The InChIKey is BNPHJMQHYVAHIE-VWMHFEHESA-N. The full InChI is InChI=1S/C5H4N2O4.C5H11NO2/c8-3-1-2(4(9)10)6-5(11)7-3;1-3(2)4(6)5(7)8/h1H,(H,9,10)(H2,6,7,8,11);3-4H,6H2,1-2H3,(H,7,8)/t;4-/m.0/s1.
What are the key properties of (2S)-2-amino-3-methylbutanoic acid;2,4-dioxo-1H-pyrimidine-6-carboxylic acid?
(2S)-2-amino-3-methylbutanoic acid;2,4-dioxo-1H-pyrimidine-6-carboxylic acid has a molecular weight of 273.25 g/mol, XLogP of -1.18, 3 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-methylbutanoic acid;2,4-dioxo-1H-pyrimidine-6-carboxylic acid is sourced from PubChem (CID 68612455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).