3-(acetamidomethyl)-4-(2-methylprop-2-enoyloxy)butanoic acid

C11H17NO5 — CID 20793488

IUPAC3-(acetamidomethyl)-4-(2-methylprop-2-enoyloxy)butanoic acid
SMILESC=C(C)C(=O)OCC(CNC(C)=O)CC(=O)O
InChIInChI=1S/C11H17NO5/c1-7(2)11(16)17-6-9(4-10(14)15)5-12-8(3)13/h9H,1,4-6H2,2-3H3,(H,12,13)(H,14,15)
InChIKeyWUAMBZMDAQQISD-UHFFFAOYSA-N
MW243.26 g/mol
LogP0.33
Rot. Bonds7

About 3-(acetamidomethyl)-4-(2-methylprop-2-enoyloxy)butanoic acid

3-(acetamidomethyl)-4-(2-methylprop-2-enoyloxy)butanoic acid (PubChem CID 20793488) has the molecular formula C11H17NO5 and a molecular weight of 243.26 g/mol. Its IUPAC name is 3-(acetamidomethyl)-4-(2-methylprop-2-enoyloxy)butanoic acid.

Molecular Properties

Compound Name3-(acetamidomethyl)-4-(2-methylprop-2-enoyloxy)butanoic acid
PubChem CID20793488
Molecular FormulaC11H17NO5
Molecular Weight243.26 g/mol
Exact Mass243.11
IUPAC Name3-(acetamidomethyl)-4-(2-methylprop-2-enoyloxy)butanoic acid
SMILESC=C(C)C(=O)OCC(CNC(C)=O)CC(=O)O
InChIInChI=1S/C11H17NO5/c1-7(2)11(16)17-6-9(4-10(14)15)5-12-8(3)13/h9H,1,4-6H2,2-3H3,(H,12,13)(H,14,15)
InChIKeyWUAMBZMDAQQISD-UHFFFAOYSA-N
XLogP0.33
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.26
LogP ≤ 50.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2-methylprop-2-enoyloxymethyl)butanedioic acid
CID 19370064
[3-methoxy-2-(methoxymethyl)propyl] 2-methylprop-2-enoate
CID 58701380
4,4,4-trifluoro-3-(2-methylprop-2-enoyloxymethyl)butanoic acid
CID 167048616
(2-hydroxy-3-methoxycarbonyloxypropyl) 2-methylprop-2-enoate
CID 139917348
2-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]butanedioic acid
CID 151064660
(2S)-2-amino-3-(2-methylprop-2-enoyloxy)propanoic acid
CID 24812035
2,3-bis(sulfanyl)propyl 2-methylprop-2-enoate
CID 54337333
2-hydroxypropyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid
CID 87196210
3-(2-methylprop-2-enoyloxy)-2-phosphanylpropanoic acid
CID 141058700
[3-methyl-2-(2-methylprop-2-enoylamino)butyl] 2-methylprop-2-enoate
CID 101442825
2-(acetyloxymethyl)pentyl 2-methylprop-2-enoate
CID 131979241
(2S)-2-[[2-[[(2S)-2-amino-3-(2-methylprop-2-enoyloxy)propanoyl]amino]acetyl]amino]-3-(2-methylprop-2-enoyloxy)propanoic acid
CID 164671313

Frequently Asked Questions

What is the IUPAC name of 3-(acetamidomethyl)-4-(2-methylprop-2-enoyloxy)butanoic acid?
The IUPAC name of 3-(acetamidomethyl)-4-(2-methylprop-2-enoyloxy)butanoic acid (CID 20793488) is 3-(acetamidomethyl)-4-(2-methylprop-2-enoyloxy)butanoic acid.
What is the SMILES notation for 3-(acetamidomethyl)-4-(2-methylprop-2-enoyloxy)butanoic acid?
The canonical SMILES for 3-(acetamidomethyl)-4-(2-methylprop-2-enoyloxy)butanoic acid is C=C(C)C(=O)OCC(CNC(C)=O)CC(=O)O.
What is the InChIKey of 3-(acetamidomethyl)-4-(2-methylprop-2-enoyloxy)butanoic acid?
The InChIKey is WUAMBZMDAQQISD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO5/c1-7(2)11(16)17-6-9(4-10(14)15)5-12-8(3)13/h9H,1,4-6H2,2-3H3,(H,12,13)(H,14,15).
What are the key properties of 3-(acetamidomethyl)-4-(2-methylprop-2-enoyloxy)butanoic acid?
3-(acetamidomethyl)-4-(2-methylprop-2-enoyloxy)butanoic acid has a molecular weight of 243.26 g/mol, XLogP of 0.33, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(acetamidomethyl)-4-(2-methylprop-2-enoyloxy)butanoic acid is sourced from PubChem (CID 20793488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).