3-hydroxy-3-methyl-4-[3-(2-methylpyrazol-3-yl)prop-2-enoylamino]butanoic acid

C12H17N3O4 — CID 77111052

IUPAC3-hydroxy-3-methyl-4-[3-(2-methylpyrazol-3-yl)prop-2-enoylamino]butanoic acid
SMILESCn1nccc1C=CC(=O)NCC(C)(O)CC(=O)O
InChIInChI=1S/C12H17N3O4/c1-12(19,7-11(17)18)8-13-10(16)4-3-9-5-6-14-15(9)2/h3-6,19H,7-8H2,1-2H3,(H,13,16)(H,17,18)
InChIKeyHOZGYPPSXYDUDH-UHFFFAOYSA-N
MW267.28 g/mol
LogP-0.22
Rot. Bonds6

About 3-hydroxy-3-methyl-4-[3-(2-methylpyrazol-3-yl)prop-2-enoylamino]butanoic acid

3-hydroxy-3-methyl-4-[3-(2-methylpyrazol-3-yl)prop-2-enoylamino]butanoic acid (PubChem CID 77111052) has the molecular formula C12H17N3O4 and a molecular weight of 267.28 g/mol. Its IUPAC name is 3-hydroxy-3-methyl-4-[3-(2-methylpyrazol-3-yl)prop-2-enoylamino]butanoic acid.

Molecular Properties

Compound Name3-hydroxy-3-methyl-4-[3-(2-methylpyrazol-3-yl)prop-2-enoylamino]butanoic acid
PubChem CID77111052
Molecular FormulaC12H17N3O4
Molecular Weight267.28 g/mol
Exact Mass267.12
IUPAC Name3-hydroxy-3-methyl-4-[3-(2-methylpyrazol-3-yl)prop-2-enoylamino]butanoic acid
SMILESCn1nccc1C=CC(=O)NCC(C)(O)CC(=O)O
InChIInChI=1S/C12H17N3O4/c1-12(19,7-11(17)18)8-13-10(16)4-3-9-5-6-14-15(9)2/h3-6,19H,7-8H2,1-2H3,(H,13,16)(H,17,18)
InChIKeyHOZGYPPSXYDUDH-UHFFFAOYSA-N
XLogP-0.22
TPSA104.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 5-0.22
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

N-(2,3-dihydroxy-2-methylpropyl)-3-(2-methylpyrazol-3-yl)prop-2-enamide
CID 77113854
3-methyl-3-[3-(2-methylpyrazol-3-yl)prop-2-enoylamino]butanoic acid
CID 77058412
(E)-N-[[4-(hydroxymethyl)phenyl]methyl]-3-(2-methylpyrazol-3-yl)prop-2-enamide
CID 107232707
ethyl 3-[3-(2-methylpyrazol-3-yl)prop-2-enoylamino]propanoate
CID 76930231
(3S)-5-methyl-3-[[3-(2-methylpyrazol-3-yl)prop-2-enoylamino]methyl]hexanoic acid
CID 79009145
(E)-N-(3-ethyl-2-hydroxypentyl)-3-(2-methylpyrazol-3-yl)prop-2-enamide
CID 103770651
N-methoxy-3-(2-methylpyrazol-3-yl)prop-2-enamide
CID 76915367
3-[2-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]ethyl]benzoic acid
CID 98831141
4-[3-(3-chloro-4-methylphenyl)prop-2-enoylamino]-3-hydroxy-3-methylbutanoic acid
CID 77111022
4-[3-(2,5-dichlorophenyl)prop-2-enoylamino]-3-hydroxy-3-methylbutanoic acid
CID 77110999
4-[3-(2-bromo-4-methylphenyl)prop-2-enoylamino]-3-hydroxy-3-methylbutanoic acid
CID 77111000
4-[[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]methyl]oxane-4-carboxylic acid
CID 115438222

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-3-methyl-4-[3-(2-methylpyrazol-3-yl)prop-2-enoylamino]butanoic acid?
The IUPAC name of 3-hydroxy-3-methyl-4-[3-(2-methylpyrazol-3-yl)prop-2-enoylamino]butanoic acid (CID 77111052) is 3-hydroxy-3-methyl-4-[3-(2-methylpyrazol-3-yl)prop-2-enoylamino]butanoic acid.
What is the SMILES notation for 3-hydroxy-3-methyl-4-[3-(2-methylpyrazol-3-yl)prop-2-enoylamino]butanoic acid?
The canonical SMILES for 3-hydroxy-3-methyl-4-[3-(2-methylpyrazol-3-yl)prop-2-enoylamino]butanoic acid is Cn1nccc1C=CC(=O)NCC(C)(O)CC(=O)O.
What is the InChIKey of 3-hydroxy-3-methyl-4-[3-(2-methylpyrazol-3-yl)prop-2-enoylamino]butanoic acid?
The InChIKey is HOZGYPPSXYDUDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4/c1-12(19,7-11(17)18)8-13-10(16)4-3-9-5-6-14-15(9)2/h3-6,19H,7-8H2,1-2H3,(H,13,16)(H,17,18).
What are the key properties of 3-hydroxy-3-methyl-4-[3-(2-methylpyrazol-3-yl)prop-2-enoylamino]butanoic acid?
3-hydroxy-3-methyl-4-[3-(2-methylpyrazol-3-yl)prop-2-enoylamino]butanoic acid has a molecular weight of 267.28 g/mol, XLogP of -0.22, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-3-methyl-4-[3-(2-methylpyrazol-3-yl)prop-2-enoylamino]butanoic acid is sourced from PubChem (CID 77111052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).