2-[[(E)-2,3,3-trimethylbut-1-enyl]carbamoylamino]propanoic acid

C11H20N2O3 — CID 108914996

IUPAC2-[[(E)-2,3,3-trimethylbut-1-enyl]carbamoylamino]propanoic acid
SMILESC/C(=C\NC(=O)NC(C)C(=O)O)C(C)(C)C
InChIInChI=1S/C11H20N2O3/c1-7(11(3,4)5)6-12-10(16)13-8(2)9(14)15/h6,8H,1-5H3,(H,14,15)(H2,12,13,16)/b7-6+
InChIKeyKPALILZDGSMJDL-VOTSOKGWSA-N
MW228.29 g/mol
LogP1.71
Rot. Bonds3

About 2-[[(E)-2,3,3-trimethylbut-1-enyl]carbamoylamino]propanoic acid

2-[[(E)-2,3,3-trimethylbut-1-enyl]carbamoylamino]propanoic acid (PubChem CID 108914996) has the molecular formula C11H20N2O3 and a molecular weight of 228.29 g/mol. Its IUPAC name is 2-[[(E)-2,3,3-trimethylbut-1-enyl]carbamoylamino]propanoic acid.

Molecular Properties

Compound Name2-[[(E)-2,3,3-trimethylbut-1-enyl]carbamoylamino]propanoic acid
PubChem CID108914996
Molecular FormulaC11H20N2O3
Molecular Weight228.29 g/mol
Exact Mass228.15
IUPAC Name2-[[(E)-2,3,3-trimethylbut-1-enyl]carbamoylamino]propanoic acid
SMILESC/C(=C\NC(=O)NC(C)C(=O)O)C(C)(C)C
InChIInChI=1S/C11H20N2O3/c1-7(11(3,4)5)6-12-10(16)13-8(2)9(14)15/h6,8H,1-5H3,(H,14,15)(H2,12,13,16)/b7-6+
InChIKeyKPALILZDGSMJDL-VOTSOKGWSA-N
XLogP1.71
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

1-(1-phenylethyl)-3-[(E)-2,3,3-trimethylbut-1-enyl]urea
CID 108914983
2-(ethenylcarbamoylamino)propanoic acid
CID 108909097
2-(1-carboxyethylcarbamoylamino)propanoic acid
CID 14332788
1-(1-hydroxy-2-methylpropan-2-yl)-3-[(E)-2,3,3-trimethylbut-1-enyl]urea
CID 108915237
2-(3-methylpentan-3-ylcarbamoylamino)propanoic acid
CID 106330759
N-[(E)-2,3,3-trimethylbut-1-enyl]propanamide
CID 146429738
(2S)-2-(2,4,4-trimethylpentan-2-ylcarbamoylamino)propanoic acid
CID 78974776
(2R)-2-(2,2-dimethylpropylcarbamoylamino)propanoic acid
CID 78971835
(2S)-2-(acetyl(15N)amino)propanoic acid
CID 102175488
2-(2-phenylpropan-2-ylcarbamoylamino)propanoic acid
CID 110490509
(2S)-2-[2-[[(1R)-1-carboxyethyl]carbamoylamino]ethylcarbamoylamino]propanoic acid
CID 11966085
(2S)-2-(2,2-dimethylbutylcarbamoylamino)propanoic acid
CID 103463188

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-2,3,3-trimethylbut-1-enyl]carbamoylamino]propanoic acid?
The IUPAC name of 2-[[(E)-2,3,3-trimethylbut-1-enyl]carbamoylamino]propanoic acid (CID 108914996) is 2-[[(E)-2,3,3-trimethylbut-1-enyl]carbamoylamino]propanoic acid.
What is the SMILES notation for 2-[[(E)-2,3,3-trimethylbut-1-enyl]carbamoylamino]propanoic acid?
The canonical SMILES for 2-[[(E)-2,3,3-trimethylbut-1-enyl]carbamoylamino]propanoic acid is C/C(=C\NC(=O)NC(C)C(=O)O)C(C)(C)C.
What is the InChIKey of 2-[[(E)-2,3,3-trimethylbut-1-enyl]carbamoylamino]propanoic acid?
The InChIKey is KPALILZDGSMJDL-VOTSOKGWSA-N. The full InChI is InChI=1S/C11H20N2O3/c1-7(11(3,4)5)6-12-10(16)13-8(2)9(14)15/h6,8H,1-5H3,(H,14,15)(H2,12,13,16)/b7-6+.
What are the key properties of 2-[[(E)-2,3,3-trimethylbut-1-enyl]carbamoylamino]propanoic acid?
2-[[(E)-2,3,3-trimethylbut-1-enyl]carbamoylamino]propanoic acid has a molecular weight of 228.29 g/mol, XLogP of 1.71, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-2,3,3-trimethylbut-1-enyl]carbamoylamino]propanoic acid is sourced from PubChem (CID 108914996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).