(2R)-4-amino-2-[(1,3-diethylpyrazole-5-carbonyl)amino]-4-oxobutanoic acid

C12H18N4O4 — CID 107821220

IUPAC(2R)-4-amino-2-[(1,3-diethylpyrazole-5-carbonyl)amino]-4-oxobutanoic acid
SMILESCCc1cc(C(=O)N[C@H](CC(N)=O)C(=O)O)n(CC)n1
InChIInChI=1S/C12H18N4O4/c1-3-7-5-9(16(4-2)15-7)11(18)14-8(12(19)20)6-10(13)17/h5,8H,3-4,6H2,1-2H3,(H2,13,17)(H,14,18)(H,19,20)/t8-/m1/s1
InChIKeyRYQRADAKRRRBJF-MRVPVSSYSA-N
MW282.30 g/mol
LogP-0.48
Rot. Bonds7

About (2R)-4-amino-2-[(1,3-diethylpyrazole-5-carbonyl)amino]-4-oxobutanoic acid

(2R)-4-amino-2-[(1,3-diethylpyrazole-5-carbonyl)amino]-4-oxobutanoic acid (PubChem CID 107821220) has the molecular formula C12H18N4O4 and a molecular weight of 282.30 g/mol. Its IUPAC name is (2R)-4-amino-2-[(1,3-diethylpyrazole-5-carbonyl)amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2R)-4-amino-2-[(1,3-diethylpyrazole-5-carbonyl)amino]-4-oxobutanoic acid
PubChem CID107821220
Molecular FormulaC12H18N4O4
Molecular Weight282.30 g/mol
Exact Mass282.13
IUPAC Name(2R)-4-amino-2-[(1,3-diethylpyrazole-5-carbonyl)amino]-4-oxobutanoic acid
SMILESCCc1cc(C(=O)N[C@H](CC(N)=O)C(=O)O)n(CC)n1
InChIInChI=1S/C12H18N4O4/c1-3-7-5-9(16(4-2)15-7)11(18)14-8(12(19)20)6-10(13)17/h5,8H,3-4,6H2,1-2H3,(H2,13,17)(H,14,18)(H,19,20)/t8-/m1/s1
InChIKeyRYQRADAKRRRBJF-MRVPVSSYSA-N
XLogP-0.48
TPSA127.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 5-0.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[(1,3-diethylpyrazole-5-carbonyl)amino]propanoate
CID 66120627
N-(1-amino-1-sulfanylidenepropan-2-yl)-1,3-diethylpyrazole-5-carboxamide
CID 66121975
2-[(1-ethyl-3-propan-2-ylpyrazole-5-carbonyl)amino]-3-hydroxypropanoic acid
CID 43357745
N-(2-aminoethyl)-1,3-diethylpyrazole-5-carboxamide
CID 66121952
(2S)-2-[(1-ethyl-3-propan-2-ylpyrazole-5-carbonyl)amino]pentanoic acid
CID 107564294
4-amino-2-[(4-chloro-1-ethylpyrrole-2-carbonyl)amino]-4-oxobutanoic acid
CID 43639423
(2R)-2-[(1-ethyl-3-propan-2-ylpyrazole-5-carbonyl)amino]-4-hydroxybutanoic acid
CID 107823246
N-(4-bromobutan-2-yl)-1,3-diethylpyrazole-5-carboxamide
CID 83180018
N-(2-aminopropyl)-1,3-diethylpyrazole-5-carboxamide
CID 66120033
(2R)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-3-hydroxypropanoic acid
CID 80750940
N-(1-amino-4-methylpentan-3-yl)-1,3-diethylpyrazole-5-carboxamide
CID 106356961
N-(1-chloro-4,4-dimethylpentan-3-yl)-1,3-diethylpyrazole-5-carboxamide
CID 106355702

Frequently Asked Questions

What is the IUPAC name of (2R)-4-amino-2-[(1,3-diethylpyrazole-5-carbonyl)amino]-4-oxobutanoic acid?
The IUPAC name of (2R)-4-amino-2-[(1,3-diethylpyrazole-5-carbonyl)amino]-4-oxobutanoic acid (CID 107821220) is (2R)-4-amino-2-[(1,3-diethylpyrazole-5-carbonyl)amino]-4-oxobutanoic acid.
What is the SMILES notation for (2R)-4-amino-2-[(1,3-diethylpyrazole-5-carbonyl)amino]-4-oxobutanoic acid?
The canonical SMILES for (2R)-4-amino-2-[(1,3-diethylpyrazole-5-carbonyl)amino]-4-oxobutanoic acid is CCc1cc(C(=O)N[C@H](CC(N)=O)C(=O)O)n(CC)n1.
What is the InChIKey of (2R)-4-amino-2-[(1,3-diethylpyrazole-5-carbonyl)amino]-4-oxobutanoic acid?
The InChIKey is RYQRADAKRRRBJF-MRVPVSSYSA-N. The full InChI is InChI=1S/C12H18N4O4/c1-3-7-5-9(16(4-2)15-7)11(18)14-8(12(19)20)6-10(13)17/h5,8H,3-4,6H2,1-2H3,(H2,13,17)(H,14,18)(H,19,20)/t8-/m1/s1.
What are the key properties of (2R)-4-amino-2-[(1,3-diethylpyrazole-5-carbonyl)amino]-4-oxobutanoic acid?
(2R)-4-amino-2-[(1,3-diethylpyrazole-5-carbonyl)amino]-4-oxobutanoic acid has a molecular weight of 282.30 g/mol, XLogP of -0.48, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-amino-2-[(1,3-diethylpyrazole-5-carbonyl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 107821220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).