(2S)-2-[(2,5-dimethylpyrazole-3-carbonyl)amino]-5-ethoxy-5-oxopentanoic acid

C13H19N3O5 — CID 107039125

IUPAC(2S)-2-[(2,5-dimethylpyrazole-3-carbonyl)amino]-5-ethoxy-5-oxopentanoic acid
SMILESCCOC(=O)CC[C@H](NC(=O)c1cc(C)nn1C)C(=O)O
InChIInChI=1S/C13H19N3O5/c1-4-21-11(17)6-5-9(13(19)20)14-12(18)10-7-8(2)15-16(10)3/h7,9H,4-6H2,1-3H3,(H,14,18)(H,19,20)/t9-/m0/s1
InChIKeyYXGRYRGNZWRROY-VIFPVBQESA-N
MW297.31 g/mol
LogP0.25
Rot. Bonds7

About (2S)-2-[(2,5-dimethylpyrazole-3-carbonyl)amino]-5-ethoxy-5-oxopentanoic acid

(2S)-2-[(2,5-dimethylpyrazole-3-carbonyl)amino]-5-ethoxy-5-oxopentanoic acid (PubChem CID 107039125) has the molecular formula C13H19N3O5 and a molecular weight of 297.31 g/mol. Its IUPAC name is (2S)-2-[(2,5-dimethylpyrazole-3-carbonyl)amino]-5-ethoxy-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2,5-dimethylpyrazole-3-carbonyl)amino]-5-ethoxy-5-oxopentanoic acid
PubChem CID107039125
Molecular FormulaC13H19N3O5
Molecular Weight297.31 g/mol
Exact Mass297.13
IUPAC Name(2S)-2-[(2,5-dimethylpyrazole-3-carbonyl)amino]-5-ethoxy-5-oxopentanoic acid
SMILESCCOC(=O)CC[C@H](NC(=O)c1cc(C)nn1C)C(=O)O
InChIInChI=1S/C13H19N3O5/c1-4-21-11(17)6-5-9(13(19)20)14-12(18)10-7-8(2)15-16(10)3/h7,9H,4-6H2,1-3H3,(H,14,18)(H,19,20)/t9-/m0/s1
InChIKeyYXGRYRGNZWRROY-VIFPVBQESA-N
XLogP0.25
TPSA110.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 50.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-5-amino-2-[(2,5-dimethylpyrazole-3-carbonyl)amino]-5-oxopentanoic acid
CID 107829989
(2R)-2-[(2,5-dimethylpyrazole-3-carbonyl)amino]-4-hydroxybutanoic acid
CID 107823484
ethyl 4-[(2,5-dimethylpyrazole-3-carbonyl)amino]butanoate
CID 61039145
(2S)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]pentanedioic acid
CID 66126115
(2S)-2-[(4,5-dibromothiophene-2-carbonyl)amino]-5-ethoxy-5-oxopentanoic acid
CID 107039281
ethyl 3-(2,5-dimethylpyrazol-3-yl)-3-oxopropanoate
CID 6422536
(2R)-5-methoxy-5-oxo-2-[(1,3,5-trimethylpyrazole-4-carbonyl)amino]pentanoic acid
CID 107820677
(2S)-5-ethoxy-5-oxo-2-[(6-oxo-1H-pyridine-3-carbonyl)amino]pentanoic acid
CID 107039318
(2S)-2-[(3-bromothiophene-2-carbonyl)amino]-5-ethoxy-5-oxopentanoic acid
CID 107039188
(2S)-5-ethoxy-2-[(2-methylfuran-3-carbonyl)amino]-5-oxopentanoic acid
CID 107039288
(2S)-5-ethoxy-2-[(2-iodobenzoyl)amino]-5-oxopentanoic acid
CID 107039298
(2R)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-3-hydroxypropanoic acid
CID 80750940

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2,5-dimethylpyrazole-3-carbonyl)amino]-5-ethoxy-5-oxopentanoic acid?
The IUPAC name of (2S)-2-[(2,5-dimethylpyrazole-3-carbonyl)amino]-5-ethoxy-5-oxopentanoic acid (CID 107039125) is (2S)-2-[(2,5-dimethylpyrazole-3-carbonyl)amino]-5-ethoxy-5-oxopentanoic acid.
What is the SMILES notation for (2S)-2-[(2,5-dimethylpyrazole-3-carbonyl)amino]-5-ethoxy-5-oxopentanoic acid?
The canonical SMILES for (2S)-2-[(2,5-dimethylpyrazole-3-carbonyl)amino]-5-ethoxy-5-oxopentanoic acid is CCOC(=O)CC[C@H](NC(=O)c1cc(C)nn1C)C(=O)O.
What is the InChIKey of (2S)-2-[(2,5-dimethylpyrazole-3-carbonyl)amino]-5-ethoxy-5-oxopentanoic acid?
The InChIKey is YXGRYRGNZWRROY-VIFPVBQESA-N. The full InChI is InChI=1S/C13H19N3O5/c1-4-21-11(17)6-5-9(13(19)20)14-12(18)10-7-8(2)15-16(10)3/h7,9H,4-6H2,1-3H3,(H,14,18)(H,19,20)/t9-/m0/s1.
What are the key properties of (2S)-2-[(2,5-dimethylpyrazole-3-carbonyl)amino]-5-ethoxy-5-oxopentanoic acid?
(2S)-2-[(2,5-dimethylpyrazole-3-carbonyl)amino]-5-ethoxy-5-oxopentanoic acid has a molecular weight of 297.31 g/mol, XLogP of 0.25, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2,5-dimethylpyrazole-3-carbonyl)amino]-5-ethoxy-5-oxopentanoic acid is sourced from PubChem (CID 107039125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).