(2S)-2-amino-3-methylbutanoic acid;1H-pyrimidine-2,4-dione

C9H15N3O4 — CID 68725078

IUPAC(2S)-2-amino-3-methylbutanoic acid;1H-pyrimidine-2,4-dione
SMILESCC(C)[C@H](N)C(=O)O.O=c1cc[nH]c(=O)[nH]1
InChIInChI=1S/C5H11NO2.C4H4N2O2/c1-3(2)4(6)5(7)8;7-3-1-2-5-4(8)6-3/h3-4H,6H2,1-2H3,(H,7,8);1-2H,(H2,5,6,7,8)/t4-;/m0./s1
InChIKeyPMMAKGIWSDNQTN-WCCKRBBISA-N
MW229.24 g/mol
LogP-0.88
Rot. Bonds2

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

(2S)-2-amino-3-methylbutanoic acid;1H-pyrimidine-2,4-dione (PubChem CID 68725078) has the molecular formula C9H15N3O4 and a molecular weight of 229.24 g/mol. Its IUPAC name is (2S)-2-amino-3-methylbutanoic acid;1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name(2S)-2-amino-3-methylbutanoic acid;1H-pyrimidine-2,4-dione
PubChem CID68725078
Molecular FormulaC9H15N3O4
Molecular Weight229.24 g/mol
Exact Mass229.11
IUPAC Name(2S)-2-amino-3-methylbutanoic acid;1H-pyrimidine-2,4-dione
SMILESCC(C)[C@H](N)C(=O)O.O=c1cc[nH]c(=O)[nH]1
InChIInChI=1S/C5H11NO2.C4H4N2O2/c1-3(2)4(6)5(7)8;7-3-1-2-5-4(8)6-3/h3-4H,6H2,1-2H3,(H,7,8);1-2H,(H2,5,6,7,8)/t4-;/m0./s1
InChIKeyPMMAKGIWSDNQTN-WCCKRBBISA-N
XLogP-0.88
TPSA129.04 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.24
LogP ≤ 5-0.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-methylbutanoic acid;1H-pyrimidine-2,4-dione?
The IUPAC name of (2S)-2-amino-3-methylbutanoic acid;1H-pyrimidine-2,4-dione (CID 68725078) is (2S)-2-amino-3-methylbutanoic acid;1H-pyrimidine-2,4-dione.
What is the SMILES notation for (2S)-2-amino-3-methylbutanoic acid;1H-pyrimidine-2,4-dione?
The canonical SMILES for (2S)-2-amino-3-methylbutanoic acid;1H-pyrimidine-2,4-dione is CC(C)[C@H](N)C(=O)O.O=c1cc[nH]c(=O)[nH]1.
What is the InChIKey of (2S)-2-amino-3-methylbutanoic acid;1H-pyrimidine-2,4-dione?
The InChIKey is PMMAKGIWSDNQTN-WCCKRBBISA-N. The full InChI is InChI=1S/C5H11NO2.C4H4N2O2/c1-3(2)4(6)5(7)8;7-3-1-2-5-4(8)6-3/h3-4H,6H2,1-2H3,(H,7,8);1-2H,(H2,5,6,7,8)/t4-;/m0./s1.
What are the key properties of (2S)-2-amino-3-methylbutanoic acid;1H-pyrimidine-2,4-dione?
(2S)-2-amino-3-methylbutanoic acid;1H-pyrimidine-2,4-dione has a molecular weight of 229.24 g/mol, XLogP of -0.88, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-methylbutanoic acid;1H-pyrimidine-2,4-dione is sourced from PubChem (CID 68725078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).