(2R)-4-amino-4-oxo-2-[[(E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]amino]butanoic acid

C13H18N4O4 — CID 107820947

IUPAC(2R)-4-amino-4-oxo-2-[[(E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]amino]butanoic acid
SMILESCc1nn(C)c(C)c1/C=C/C(=O)N[C@H](CC(N)=O)C(=O)O
InChIInChI=1S/C13H18N4O4/c1-7-9(8(2)17(3)16-7)4-5-12(19)15-10(13(20)21)6-11(14)18/h4-5,10H,6H2,1-3H3,(H2,14,18)(H,15,19)(H,20,21)/b5-4+/t10-/m1/s1
InChIKeyQDKLWSRUNUIPEY-ORAHPGNNSA-N
MW294.31 g/mol
LogP-0.51
Rot. Bonds6

About (2R)-4-amino-4-oxo-2-[[(E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]amino]butanoic acid

(2R)-4-amino-4-oxo-2-[[(E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]amino]butanoic acid (PubChem CID 107820947) has the molecular formula C13H18N4O4 and a molecular weight of 294.31 g/mol. Its IUPAC name is (2R)-4-amino-4-oxo-2-[[(E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]amino]butanoic acid.

Molecular Properties

Compound Name(2R)-4-amino-4-oxo-2-[[(E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]amino]butanoic acid
PubChem CID107820947
Molecular FormulaC13H18N4O4
Molecular Weight294.31 g/mol
Exact Mass294.13
IUPAC Name(2R)-4-amino-4-oxo-2-[[(E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]amino]butanoic acid
SMILESCc1nn(C)c(C)c1/C=C/C(=O)N[C@H](CC(N)=O)C(=O)O
InChIInChI=1S/C13H18N4O4/c1-7-9(8(2)17(3)16-7)4-5-12(19)15-10(13(20)21)6-11(14)18/h4-5,10H,6H2,1-3H3,(H2,14,18)(H,15,19)(H,20,21)/b5-4+/t10-/m1/s1
InChIKeyQDKLWSRUNUIPEY-ORAHPGNNSA-N
XLogP-0.51
TPSA127.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 5-0.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2R)-4-amino-4-oxo-2-[[(E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]amino]butanoic acid with MolForge

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Related Compounds

2-[[(E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]amino]pentanoic acid
CID 43630682
(2R)-2-[3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoylamino]propanoic acid
CID 78972942
N-(1,3-dihydroxypropan-2-yl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide
CID 77064785
3-methyl-2-[[(E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]amino]pentanoic acid
CID 43356410
(E)-N-(1-hydroxypropan-2-yl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide
CID 43419193
(2R)-4-amino-2-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]-4-oxobutanoic acid
CID 114004706
2-[[(E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]amino]acetic acid
CID 43354360
3-[[(E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]amino]propanoic acid
CID 43170625
methyl 2-hydroxy-3-[[(E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]amino]propanoate
CID 103957878
4-amino-4-oxo-2-(3-phenylprop-2-enoylamino)butanoic acid
CID 74314131
2-[[(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]amino]propanoic acid
CID 43355405
(E)-N-[2-(diethylamino)-2-phenylethyl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide
CID 43048471

Frequently Asked Questions

What is the IUPAC name of (2R)-4-amino-4-oxo-2-[[(E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]amino]butanoic acid?
The IUPAC name of (2R)-4-amino-4-oxo-2-[[(E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]amino]butanoic acid (CID 107820947) is (2R)-4-amino-4-oxo-2-[[(E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]amino]butanoic acid.
What is the SMILES notation for (2R)-4-amino-4-oxo-2-[[(E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]amino]butanoic acid?
The canonical SMILES for (2R)-4-amino-4-oxo-2-[[(E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]amino]butanoic acid is Cc1nn(C)c(C)c1/C=C/C(=O)N[C@H](CC(N)=O)C(=O)O.
What is the InChIKey of (2R)-4-amino-4-oxo-2-[[(E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]amino]butanoic acid?
The InChIKey is QDKLWSRUNUIPEY-ORAHPGNNSA-N. The full InChI is InChI=1S/C13H18N4O4/c1-7-9(8(2)17(3)16-7)4-5-12(19)15-10(13(20)21)6-11(14)18/h4-5,10H,6H2,1-3H3,(H2,14,18)(H,15,19)(H,20,21)/b5-4+/t10-/m1/s1.
What are the key properties of (2R)-4-amino-4-oxo-2-[[(E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]amino]butanoic acid?
(2R)-4-amino-4-oxo-2-[[(E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]amino]butanoic acid has a molecular weight of 294.31 g/mol, XLogP of -0.51, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-amino-4-oxo-2-[[(E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]amino]butanoic acid is sourced from PubChem (CID 107820947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).