3-[(2-methylprop-2-enylcarbamoylamino)methyl]pentanoic acid

C11H20N2O3 — CID 114618121

IUPAC3-[(2-methylprop-2-enylcarbamoylamino)methyl]pentanoic acid
SMILESC=C(C)CNC(=O)NCC(CC)CC(=O)O
InChIInChI=1S/C11H20N2O3/c1-4-9(5-10(14)15)7-13-11(16)12-6-8(2)3/h9H,2,4-7H2,1,3H3,(H,14,15)(H2,12,13,16)
InChIKeyGQACDPUGFCZALG-UHFFFAOYSA-N
MW228.29 g/mol
LogP1.36
Rot. Bonds7

About 3-[(2-methylprop-2-enylcarbamoylamino)methyl]pentanoic acid

3-[(2-methylprop-2-enylcarbamoylamino)methyl]pentanoic acid (PubChem CID 114618121) has the molecular formula C11H20N2O3 and a molecular weight of 228.29 g/mol. Its IUPAC name is 3-[(2-methylprop-2-enylcarbamoylamino)methyl]pentanoic acid.

Molecular Properties

Compound Name3-[(2-methylprop-2-enylcarbamoylamino)methyl]pentanoic acid
PubChem CID114618121
Molecular FormulaC11H20N2O3
Molecular Weight228.29 g/mol
Exact Mass228.15
IUPAC Name3-[(2-methylprop-2-enylcarbamoylamino)methyl]pentanoic acid
SMILESC=C(C)CNC(=O)NCC(CC)CC(=O)O
InChIInChI=1S/C11H20N2O3/c1-4-9(5-10(14)15)7-13-11(16)12-6-8(2)3/h9H,2,4-7H2,1,3H3,(H,14,15)(H2,12,13,16)
InChIKeyGQACDPUGFCZALG-UHFFFAOYSA-N
XLogP1.36
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 51.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]methyl]pentanoic acid
CID 81069323
3-[(3-methylbutylcarbamoylamino)methyl]pentanoic acid
CID 81072494
3-[[2-(dimethylamino)propylcarbamoylamino]methyl]pentanoic acid
CID 81069957
3-[[(2-methyl-2-methylsulfonylpropyl)carbamoylamino]methyl]pentanoic acid
CID 81072041
3-[[(2-acetamidoacetyl)amino]methyl]pentanoic acid
CID 81065753
3-[(cyclopentylmethylcarbamoylamino)methyl]pentanoic acid
CID 81069465
3-[[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoylamino]methyl]pentanoic acid
CID 114167594
3-[[(2-aminoacetyl)amino]methyl]pentanoic acid
CID 81072834
3-[[(4-ethoxy-4-oxobutyl)carbamoylamino]methyl]pentanoic acid
CID 81069528
3-[[(2-methyl-3-pyrrolidin-1-ylpropyl)carbamoylamino]methyl]pentanoic acid
CID 81067259
(2R)-2-(2-ethylbutylcarbamoylamino)butanedioic acid
CID 104874054
3-[(cyclohexylcarbamoylamino)methyl]pentanoic acid
CID 81066653

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methylprop-2-enylcarbamoylamino)methyl]pentanoic acid?
The IUPAC name of 3-[(2-methylprop-2-enylcarbamoylamino)methyl]pentanoic acid (CID 114618121) is 3-[(2-methylprop-2-enylcarbamoylamino)methyl]pentanoic acid.
What is the SMILES notation for 3-[(2-methylprop-2-enylcarbamoylamino)methyl]pentanoic acid?
The canonical SMILES for 3-[(2-methylprop-2-enylcarbamoylamino)methyl]pentanoic acid is C=C(C)CNC(=O)NCC(CC)CC(=O)O.
What is the InChIKey of 3-[(2-methylprop-2-enylcarbamoylamino)methyl]pentanoic acid?
The InChIKey is GQACDPUGFCZALG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O3/c1-4-9(5-10(14)15)7-13-11(16)12-6-8(2)3/h9H,2,4-7H2,1,3H3,(H,14,15)(H2,12,13,16).
What are the key properties of 3-[(2-methylprop-2-enylcarbamoylamino)methyl]pentanoic acid?
3-[(2-methylprop-2-enylcarbamoylamino)methyl]pentanoic acid has a molecular weight of 228.29 g/mol, XLogP of 1.36, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methylprop-2-enylcarbamoylamino)methyl]pentanoic acid is sourced from PubChem (CID 114618121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).