(2R)-4-amino-2-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]-4-oxobutanoic acid

C11H14N4O4 — CID 114004706

IUPAC(2R)-4-amino-2-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]-4-oxobutanoic acid
SMILESCn1nccc1/C=C/C(=O)N[C@H](CC(N)=O)C(=O)O
InChIInChI=1S/C11H14N4O4/c1-15-7(4-5-13-15)2-3-10(17)14-8(11(18)19)6-9(12)16/h2-5,8H,6H2,1H3,(H2,12,16)(H,14,17)(H,18,19)/b3-2+/t8-/m1/s1
InChIKeyXDZQXJIPVNNDRB-UFUPEUMYSA-N
MW266.26 g/mol
LogP-1.12
Rot. Bonds6

About (2R)-4-amino-2-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]-4-oxobutanoic acid

(2R)-4-amino-2-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]-4-oxobutanoic acid (PubChem CID 114004706) has the molecular formula C11H14N4O4 and a molecular weight of 266.26 g/mol. Its IUPAC name is (2R)-4-amino-2-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2R)-4-amino-2-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]-4-oxobutanoic acid
PubChem CID114004706
Molecular FormulaC11H14N4O4
Molecular Weight266.26 g/mol
Exact Mass266.10
IUPAC Name(2R)-4-amino-2-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]-4-oxobutanoic acid
SMILESCn1nccc1/C=C/C(=O)N[C@H](CC(N)=O)C(=O)O
InChIInChI=1S/C11H14N4O4/c1-15-7(4-5-13-15)2-3-10(17)14-8(11(18)19)6-9(12)16/h2-5,8H,6H2,1H3,(H2,12,16)(H,14,17)(H,18,19)/b3-2+/t8-/m1/s1
InChIKeyXDZQXJIPVNNDRB-UFUPEUMYSA-N
XLogP-1.12
TPSA127.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.26
LogP ≤ 5-1.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]-2-phenylacetic acid
CID 103804665
N-(1-hydroxy-3-methylbutan-2-yl)-3-(2-methylpyrazol-3-yl)prop-2-enamide
CID 79252809
4-amino-4-oxo-2-(3-phenylprop-2-enoylamino)butanoic acid
CID 74314131
(2R)-4-amino-4-oxo-2-[[(E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]amino]butanoic acid
CID 107820947
N-methoxy-3-(2-methylpyrazol-3-yl)prop-2-enamide
CID 76915367
(3S)-5-methyl-3-[[3-(2-methylpyrazol-3-yl)prop-2-enoylamino]methyl]hexanoic acid
CID 79009145
4-amino-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-4-oxobutanoic acid
CID 24691672
(E)-N-(2-methoxyethoxy)-3-(2-methylpyrazol-3-yl)prop-2-enamide
CID 79675864
(E)-N-[[4-(hydroxymethyl)phenyl]methyl]-3-(2-methylpyrazol-3-yl)prop-2-enamide
CID 107232707
(E)-N-[(2S)-1-(4-methylphenyl)sulfonylpropan-2-yl]-3-(2-methylpyrazol-3-yl)prop-2-enamide
CID 99626384
4-amino-2-[[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]amino]-4-oxobutanoic acid
CID 43240229
(2R)-4-amino-2-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]-4-oxobutanoic acid
CID 107821371

Frequently Asked Questions

What is the IUPAC name of (2R)-4-amino-2-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]-4-oxobutanoic acid?
The IUPAC name of (2R)-4-amino-2-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]-4-oxobutanoic acid (CID 114004706) is (2R)-4-amino-2-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (2R)-4-amino-2-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]-4-oxobutanoic acid?
The canonical SMILES for (2R)-4-amino-2-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]-4-oxobutanoic acid is Cn1nccc1/C=C/C(=O)N[C@H](CC(N)=O)C(=O)O.
What is the InChIKey of (2R)-4-amino-2-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]-4-oxobutanoic acid?
The InChIKey is XDZQXJIPVNNDRB-UFUPEUMYSA-N. The full InChI is InChI=1S/C11H14N4O4/c1-15-7(4-5-13-15)2-3-10(17)14-8(11(18)19)6-9(12)16/h2-5,8H,6H2,1H3,(H2,12,16)(H,14,17)(H,18,19)/b3-2+/t8-/m1/s1.
What are the key properties of (2R)-4-amino-2-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]-4-oxobutanoic acid?
(2R)-4-amino-2-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]-4-oxobutanoic acid has a molecular weight of 266.26 g/mol, XLogP of -1.12, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-amino-2-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 114004706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).