3-[ethylcarbamoyl(2-methylprop-2-enoyloxy)amino]butanoic acid

C11H18N2O5 — CID 175199987

IUPAC3-[ethylcarbamoyl(2-methylprop-2-enoyloxy)amino]butanoic acid
SMILESC=C(C)C(=O)ON(C(=O)NCC)C(C)CC(=O)O
InChIInChI=1S/C11H18N2O5/c1-5-12-11(17)13(8(4)6-9(14)15)18-10(16)7(2)3/h8H,2,5-6H2,1,3-4H3,(H,12,17)(H,14,15)
InChIKeyXJGJZCAQHGYELD-UHFFFAOYSA-N
MW258.27 g/mol
LogP0.92
Rot. Bonds5

About 3-[ethylcarbamoyl(2-methylprop-2-enoyloxy)amino]butanoic acid

3-[ethylcarbamoyl(2-methylprop-2-enoyloxy)amino]butanoic acid (PubChem CID 175199987) has the molecular formula C11H18N2O5 and a molecular weight of 258.27 g/mol. Its IUPAC name is 3-[ethylcarbamoyl(2-methylprop-2-enoyloxy)amino]butanoic acid.

Molecular Properties

Compound Name3-[ethylcarbamoyl(2-methylprop-2-enoyloxy)amino]butanoic acid
PubChem CID175199987
Molecular FormulaC11H18N2O5
Molecular Weight258.27 g/mol
Exact Mass258.12
IUPAC Name3-[ethylcarbamoyl(2-methylprop-2-enoyloxy)amino]butanoic acid
SMILESC=C(C)C(=O)ON(C(=O)NCC)C(C)CC(=O)O
InChIInChI=1S/C11H18N2O5/c1-5-12-11(17)13(8(4)6-9(14)15)18-10(16)7(2)3/h8H,2,5-6H2,1,3-4H3,(H,12,17)(H,14,15)
InChIKeyXJGJZCAQHGYELD-UHFFFAOYSA-N
XLogP0.92
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.27
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethylcarbamoyl 2-methylprop-2-eneperoxoate
CID 87088549
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3-(acetamidomethyl)-4-(2-methylprop-2-enoyloxy)butanoic acid
CID 20793488
(dipropylamino) 2-methylprop-2-enoate
CID 54482611
3-[2-ethoxyethylcarbamoyl(ethyl)amino]butanoic acid
CID 55122563
3-[ethyl-[3-(ethylamino)-3-oxopropyl]amino]butanoic acid
CID 62827272
2-[1-(2-methylprop-2-enoyloxy)ethylamino]acetic acid
CID 174779990
2-(2-methylprop-2-enoyloxymethyl)butanedioic acid
CID 19370064
N-ethyl-4-hydroxy-3-methylpent-4-enamide
CID 122658995
prop-1-en-2-yl N-[(2R)-1-(ethylamino)-1-sulfanylidenepropan-2-yl]carbamate
CID 88888785
[3-(ethylamino)-3-oxoprop-1-enyl] 2-methylprop-2-enoate
CID 151233614
2-(ethylcarbamoyloxy)ethyl 2-methylprop-2-enoate;molecular hydrogen
CID 163302346

Frequently Asked Questions

What is the IUPAC name of 3-[ethylcarbamoyl(2-methylprop-2-enoyloxy)amino]butanoic acid?
The IUPAC name of 3-[ethylcarbamoyl(2-methylprop-2-enoyloxy)amino]butanoic acid (CID 175199987) is 3-[ethylcarbamoyl(2-methylprop-2-enoyloxy)amino]butanoic acid.
What is the SMILES notation for 3-[ethylcarbamoyl(2-methylprop-2-enoyloxy)amino]butanoic acid?
The canonical SMILES for 3-[ethylcarbamoyl(2-methylprop-2-enoyloxy)amino]butanoic acid is C=C(C)C(=O)ON(C(=O)NCC)C(C)CC(=O)O.
What is the InChIKey of 3-[ethylcarbamoyl(2-methylprop-2-enoyloxy)amino]butanoic acid?
The InChIKey is XJGJZCAQHGYELD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O5/c1-5-12-11(17)13(8(4)6-9(14)15)18-10(16)7(2)3/h8H,2,5-6H2,1,3-4H3,(H,12,17)(H,14,15).
What are the key properties of 3-[ethylcarbamoyl(2-methylprop-2-enoyloxy)amino]butanoic acid?
3-[ethylcarbamoyl(2-methylprop-2-enoyloxy)amino]butanoic acid has a molecular weight of 258.27 g/mol, XLogP of 0.92, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethylcarbamoyl(2-methylprop-2-enoyloxy)amino]butanoic acid is sourced from PubChem (CID 175199987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).