(2S)-2-amino-3-(3-methoxy-4-methyl-1,2-oxazol-5-yl)propanoic acid;(2S)-2-amino-3-pyrimidin-2-ylpropanoic acid

C15H21N5O6 — CID 67802230

IUPAC(2S)-2-amino-3-(3-methoxy-4-methyl-1,2-oxazol-5-yl)propanoic acid;(2S)-2-amino-3-pyrimidin-2-ylpropanoic acid
SMILESCOc1noc(C[C@H](N)C(=O)O)c1C.N[C@@H](Cc1ncccn1)C(=O)O
InChIInChI=1S/C8H12N2O4.C7H9N3O2/c1-4-6(3-5(9)8(11)12)14-10-7(4)13-2;8-5(7(11)12)4-6-9-2-1-3-10-6/h5H,3,9H2,1-2H3,(H,11,12);1-3,5H,4,8H2,(H,11,12)/t2*5-/m00/s1
InChIKeyMXYOPWQVBIJKSJ-ZLELNMGESA-N
MW367.36 g/mol
LogP-0.62
Rot. Bonds7

About (2S)-2-amino-3-(3-methoxy-4-methyl-1,2-oxazol-5-yl)propanoic acid;(2S)-2-amino-3-pyrimidin-2-ylpropanoic acid

(2S)-2-amino-3-(3-methoxy-4-methyl-1,2-oxazol-5-yl)propanoic acid;(2S)-2-amino-3-pyrimidin-2-ylpropanoic acid (PubChem CID 67802230) has the molecular formula C15H21N5O6 and a molecular weight of 367.36 g/mol. Its IUPAC name is (2S)-2-amino-3-(3-methoxy-4-methyl-1,2-oxazol-5-yl)propanoic acid;(2S)-2-amino-3-pyrimidin-2-ylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-(3-methoxy-4-methyl-1,2-oxazol-5-yl)propanoic acid;(2S)-2-amino-3-pyrimidin-2-ylpropanoic acid
PubChem CID67802230
Molecular FormulaC15H21N5O6
Molecular Weight367.36 g/mol
Exact Mass367.15
IUPAC Name(2S)-2-amino-3-(3-methoxy-4-methyl-1,2-oxazol-5-yl)propanoic acid;(2S)-2-amino-3-pyrimidin-2-ylpropanoic acid
SMILESCOc1noc(C[C@H](N)C(=O)O)c1C.N[C@@H](Cc1ncccn1)C(=O)O
InChIInChI=1S/C8H12N2O4.C7H9N3O2/c1-4-6(3-5(9)8(11)12)14-10-7(4)13-2;8-5(7(11)12)4-6-9-2-1-3-10-6/h5H,3,9H2,1-2H3,(H,11,12);1-3,5H,4,8H2,(H,11,12)/t2*5-/m00/s1
InChIKeyMXYOPWQVBIJKSJ-ZLELNMGESA-N
XLogP-0.62
TPSA187.68 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.36
LogP ≤ 5-0.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(3-methoxy-4-methyl-1,2-oxazol-5-yl)propanoic acid;(2S)-2-amino-3-pyrimidin-2-ylpropanoic acid?
The IUPAC name of (2S)-2-amino-3-(3-methoxy-4-methyl-1,2-oxazol-5-yl)propanoic acid;(2S)-2-amino-3-pyrimidin-2-ylpropanoic acid (CID 67802230) is (2S)-2-amino-3-(3-methoxy-4-methyl-1,2-oxazol-5-yl)propanoic acid;(2S)-2-amino-3-pyrimidin-2-ylpropanoic acid.
What is the SMILES notation for (2S)-2-amino-3-(3-methoxy-4-methyl-1,2-oxazol-5-yl)propanoic acid;(2S)-2-amino-3-pyrimidin-2-ylpropanoic acid?
The canonical SMILES for (2S)-2-amino-3-(3-methoxy-4-methyl-1,2-oxazol-5-yl)propanoic acid;(2S)-2-amino-3-pyrimidin-2-ylpropanoic acid is COc1noc(C[C@H](N)C(=O)O)c1C.N[C@@H](Cc1ncccn1)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-(3-methoxy-4-methyl-1,2-oxazol-5-yl)propanoic acid;(2S)-2-amino-3-pyrimidin-2-ylpropanoic acid?
The InChIKey is MXYOPWQVBIJKSJ-ZLELNMGESA-N. The full InChI is InChI=1S/C8H12N2O4.C7H9N3O2/c1-4-6(3-5(9)8(11)12)14-10-7(4)13-2;8-5(7(11)12)4-6-9-2-1-3-10-6/h5H,3,9H2,1-2H3,(H,11,12);1-3,5H,4,8H2,(H,11,12)/t2*5-/m00/s1.
What are the key properties of (2S)-2-amino-3-(3-methoxy-4-methyl-1,2-oxazol-5-yl)propanoic acid;(2S)-2-amino-3-pyrimidin-2-ylpropanoic acid?
(2S)-2-amino-3-(3-methoxy-4-methyl-1,2-oxazol-5-yl)propanoic acid;(2S)-2-amino-3-pyrimidin-2-ylpropanoic acid has a molecular weight of 367.36 g/mol, XLogP of -0.62, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(3-methoxy-4-methyl-1,2-oxazol-5-yl)propanoic acid;(2S)-2-amino-3-pyrimidin-2-ylpropanoic acid is sourced from PubChem (CID 67802230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).