3-(but-2-enoylamino)-2-hydroxypropanoic acid

C7H11NO4 — CID 77113729

IUPAC3-(but-2-enoylamino)-2-hydroxypropanoic acid
SMILESCC=CC(=O)NCC(O)C(=O)O
InChIInChI=1S/C7H11NO4/c1-2-3-6(10)8-4-5(9)7(11)12/h2-3,5,9H,4H2,1H3,(H,8,10)(H,11,12)
InChIKeyMCWUEOJSUIVLBP-UHFFFAOYSA-N
MW173.17 g/mol
LogP-0.88
Rot. Bonds4

About 3-(but-2-enoylamino)-2-hydroxypropanoic acid

3-(but-2-enoylamino)-2-hydroxypropanoic acid (PubChem CID 77113729) has the molecular formula C7H11NO4 and a molecular weight of 173.17 g/mol. Its IUPAC name is 3-(but-2-enoylamino)-2-hydroxypropanoic acid.

Molecular Properties

Compound Name3-(but-2-enoylamino)-2-hydroxypropanoic acid
PubChem CID77113729
Molecular FormulaC7H11NO4
Molecular Weight173.17 g/mol
Exact Mass173.07
IUPAC Name3-(but-2-enoylamino)-2-hydroxypropanoic acid
SMILESCC=CC(=O)NCC(O)C(=O)O
InChIInChI=1S/C7H11NO4/c1-2-3-6(10)8-4-5(9)7(11)12/h2-3,5,9H,4H2,1H3,(H,8,10)(H,11,12)
InChIKeyMCWUEOJSUIVLBP-UHFFFAOYSA-N
XLogP-0.88
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.17
LogP ≤ 5-0.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Methyl 2-hydroxy-3-(prop-2-enoylamino)propanoate
CID 18544902
2-[[(E)-but-2-enoyl]amino]-2-hydroxyacetic acid
CID 53471828
2-Hydroxy-3-(prop-2-enoylamino)propanoic acid
CID 66165778
2-(But-2-enoylamino)-2-hydroxyacetic acid
CID 71440426
4-(2,3-Dihydroxypropylamino)-4-oxobut-2-enoic acid
CID 77114127
2-hydroxypropanoic acid;N-(2-hydroxypropyl)-2-methylprop-2-enamide
CID 87094043
N-(2-hydroxyethyl)-2-methylprop-2-enamide;2-hydroxypropanoic acid
CID 87097365
N-(2-hydroxyethyl)prop-2-enamide;2-hydroxypropanoic acid
CID 87097475
N-(3-hydroxybutyl)prop-2-enamide;2-hydroxypropanoic acid
CID 87132672
2-Hydroxy-3-(prop-2-enoylamino)butanoic acid
CID 88444402
2-Methoxy-3-(prop-2-enoylamino)propanoic acid
CID 106107137
N-but-2-enyl-2,3-dihydroxypropanamide;hydrate
CID 141324143

Frequently Asked Questions

What is the IUPAC name of 3-(but-2-enoylamino)-2-hydroxypropanoic acid?
The IUPAC name of 3-(but-2-enoylamino)-2-hydroxypropanoic acid (CID 77113729) is 3-(but-2-enoylamino)-2-hydroxypropanoic acid.
What is the SMILES notation for 3-(but-2-enoylamino)-2-hydroxypropanoic acid?
The canonical SMILES for 3-(but-2-enoylamino)-2-hydroxypropanoic acid is CC=CC(=O)NCC(O)C(=O)O.
What is the InChIKey of 3-(but-2-enoylamino)-2-hydroxypropanoic acid?
The InChIKey is MCWUEOJSUIVLBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO4/c1-2-3-6(10)8-4-5(9)7(11)12/h2-3,5,9H,4H2,1H3,(H,8,10)(H,11,12).
What are the key properties of 3-(but-2-enoylamino)-2-hydroxypropanoic acid?
3-(but-2-enoylamino)-2-hydroxypropanoic acid has a molecular weight of 173.17 g/mol, XLogP of -0.88, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(but-2-enoylamino)-2-hydroxypropanoic acid is sourced from PubChem (CID 77113729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).