3-hydroxypropyl 4-amino-2-methylidene-4-oxobutanoate

C8H13NO4 — CID 54006247

IUPAC3-hydroxypropyl 4-amino-2-methylidene-4-oxobutanoate
SMILESC=C(CC(N)=O)C(=O)OCCCO
InChIInChI=1S/C8H13NO4/c1-6(5-7(9)11)8(12)13-4-2-3-10/h10H,1-5H2,(H2,9,11)
InChIKeyKPBWCGVHJMPVDL-UHFFFAOYSA-N
MW187.19 g/mol
LogP-0.66
Rot. Bonds6

About 3-hydroxypropyl 4-amino-2-methylidene-4-oxobutanoate

3-hydroxypropyl 4-amino-2-methylidene-4-oxobutanoate (PubChem CID 54006247) has the molecular formula C8H13NO4 and a molecular weight of 187.19 g/mol. Its IUPAC name is 3-hydroxypropyl 4-amino-2-methylidene-4-oxobutanoate.

Molecular Properties

Compound Name3-hydroxypropyl 4-amino-2-methylidene-4-oxobutanoate
PubChem CID54006247
Molecular FormulaC8H13NO4
Molecular Weight187.19 g/mol
Exact Mass187.08
IUPAC Name3-hydroxypropyl 4-amino-2-methylidene-4-oxobutanoate
SMILESC=C(CC(N)=O)C(=O)OCCCO
InChIInChI=1S/C8H13NO4/c1-6(5-7(9)11)8(12)13-4-2-3-10/h10H,1-5H2,(H2,9,11)
InChIKeyKPBWCGVHJMPVDL-UHFFFAOYSA-N
XLogP-0.66
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.19
LogP ≤ 5-0.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-hydroxypropyl 2-methylidenebutanoate
CID 54326039
3-hydroxypropyl 2-(chloromethyl)prop-2-enoate
CID 54080773
4-hydroxybutyl 2-aminoprop-2-enoate
CID 141230887
1-O-(3-hydroxypropyl) 4-O-methyl 2,3-dimethylidenebutanedioate
CID 140998471
3-hydroxypropyl 2-(2-hydroxyethoxy)prop-2-enoate
CID 174525354
4-O-(2-hydroxyethyl) 1-O-pentyl 2-methylidenebutanedioate
CID 159609621
6-(5-hydroxy-2-methylidenepentanoyl)oxy-2-methylidenehexanoic acid
CID 57278988
3-[2-[2-(carboxymethyl)prop-2-enoyloxy]ethoxycarbonyl]but-3-enoic acid
CID 54264281
6-hydroxyhexyl 2-methylidenepentadecanoate
CID 87107597
dipentyl 2-methylidenebutanedioate
CID 18618577
bis(2-sulfanylethyl) 2-methylidenebutanedioate
CID 54397703
hexane-1,6-diol;9-(2-methylprop-2-enoyloxy)nonyl 2-methylprop-2-enoate
CID 90169594

Frequently Asked Questions

What is the IUPAC name of 3-hydroxypropyl 4-amino-2-methylidene-4-oxobutanoate?
The IUPAC name of 3-hydroxypropyl 4-amino-2-methylidene-4-oxobutanoate (CID 54006247) is 3-hydroxypropyl 4-amino-2-methylidene-4-oxobutanoate.
What is the SMILES notation for 3-hydroxypropyl 4-amino-2-methylidene-4-oxobutanoate?
The canonical SMILES for 3-hydroxypropyl 4-amino-2-methylidene-4-oxobutanoate is C=C(CC(N)=O)C(=O)OCCCO.
What is the InChIKey of 3-hydroxypropyl 4-amino-2-methylidene-4-oxobutanoate?
The InChIKey is KPBWCGVHJMPVDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO4/c1-6(5-7(9)11)8(12)13-4-2-3-10/h10H,1-5H2,(H2,9,11).
What are the key properties of 3-hydroxypropyl 4-amino-2-methylidene-4-oxobutanoate?
3-hydroxypropyl 4-amino-2-methylidene-4-oxobutanoate has a molecular weight of 187.19 g/mol, XLogP of -0.66, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxypropyl 4-amino-2-methylidene-4-oxobutanoate is sourced from PubChem (CID 54006247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).