(2R)-2-amino-2-[1-[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]pyrazol-3-yl]acetic acid

C12H19N3O4 — CID 15867769

IUPAC(2R)-2-amino-2-[1-[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]pyrazol-3-yl]acetic acid
SMILESCOC(=O)[C@H](CC(C)C)n1ccc([C@@H](N)C(=O)O)n1
InChIInChI=1S/C12H19N3O4/c1-7(2)6-9(12(18)19-3)15-5-4-8(14-15)10(13)11(16)17/h4-5,7,9-10H,6,13H2,1-3H3,(H,16,17)/t9-,10+/m0/s1
InChIKeyLDOJMEDATJJRJD-VHSXEESVSA-N
MW269.30 g/mol
LogP0.73
Rot. Bonds6

About (2R)-2-amino-2-[1-[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]pyrazol-3-yl]acetic acid

(2R)-2-amino-2-[1-[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]pyrazol-3-yl]acetic acid (PubChem CID 15867769) has the molecular formula C12H19N3O4 and a molecular weight of 269.30 g/mol. Its IUPAC name is (2R)-2-amino-2-[1-[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]pyrazol-3-yl]acetic acid.

Molecular Properties

Compound Name(2R)-2-amino-2-[1-[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]pyrazol-3-yl]acetic acid
PubChem CID15867769
Molecular FormulaC12H19N3O4
Molecular Weight269.30 g/mol
Exact Mass269.14
IUPAC Name(2R)-2-amino-2-[1-[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]pyrazol-3-yl]acetic acid
SMILESCOC(=O)[C@H](CC(C)C)n1ccc([C@@H](N)C(=O)O)n1
InChIInChI=1S/C12H19N3O4/c1-7(2)6-9(12(18)19-3)15-5-4-8(14-15)10(13)11(16)17/h4-5,7,9-10H,6,13H2,1-3H3,(H,16,17)/t9-,10+/m0/s1
InChIKeyLDOJMEDATJJRJD-VHSXEESVSA-N
XLogP0.73
TPSA107.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-2-[1-[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]pyrazol-3-yl]acetic acid?
The IUPAC name of (2R)-2-amino-2-[1-[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]pyrazol-3-yl]acetic acid (CID 15867769) is (2R)-2-amino-2-[1-[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]pyrazol-3-yl]acetic acid.
What is the SMILES notation for (2R)-2-amino-2-[1-[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]pyrazol-3-yl]acetic acid?
The canonical SMILES for (2R)-2-amino-2-[1-[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]pyrazol-3-yl]acetic acid is COC(=O)[C@H](CC(C)C)n1ccc([C@@H](N)C(=O)O)n1.
What is the InChIKey of (2R)-2-amino-2-[1-[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]pyrazol-3-yl]acetic acid?
The InChIKey is LDOJMEDATJJRJD-VHSXEESVSA-N. The full InChI is InChI=1S/C12H19N3O4/c1-7(2)6-9(12(18)19-3)15-5-4-8(14-15)10(13)11(16)17/h4-5,7,9-10H,6,13H2,1-3H3,(H,16,17)/t9-,10+/m0/s1.
What are the key properties of (2R)-2-amino-2-[1-[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]pyrazol-3-yl]acetic acid?
(2R)-2-amino-2-[1-[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]pyrazol-3-yl]acetic acid has a molecular weight of 269.30 g/mol, XLogP of 0.73, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-2-[1-[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]pyrazol-3-yl]acetic acid is sourced from PubChem (CID 15867769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).