3-[2-[[ethyl(2-methylprop-2-enyl)carbamoyl]amino]ethoxy]propanoic acid

C12H22N2O4 — CID 112739272

IUPAC3-[2-[[ethyl(2-methylprop-2-enyl)carbamoyl]amino]ethoxy]propanoic acid
SMILESC=C(C)CN(CC)C(=O)NCCOCCC(=O)O
InChIInChI=1S/C12H22N2O4/c1-4-14(9-10(2)3)12(17)13-6-8-18-7-5-11(15)16/h2,4-9H2,1,3H3,(H,13,17)(H,15,16)
InChIKeyGBPUCKACNSBRSU-UHFFFAOYSA-N
MW258.32 g/mol
LogP1.09
Rot. Bonds9

About 3-[2-[[ethyl(2-methylprop-2-enyl)carbamoyl]amino]ethoxy]propanoic acid

3-[2-[[ethyl(2-methylprop-2-enyl)carbamoyl]amino]ethoxy]propanoic acid (PubChem CID 112739272) has the molecular formula C12H22N2O4 and a molecular weight of 258.32 g/mol. Its IUPAC name is 3-[2-[[ethyl(2-methylprop-2-enyl)carbamoyl]amino]ethoxy]propanoic acid.

Molecular Properties

Compound Name3-[2-[[ethyl(2-methylprop-2-enyl)carbamoyl]amino]ethoxy]propanoic acid
PubChem CID112739272
Molecular FormulaC12H22N2O4
Molecular Weight258.32 g/mol
Exact Mass258.16
IUPAC Name3-[2-[[ethyl(2-methylprop-2-enyl)carbamoyl]amino]ethoxy]propanoic acid
SMILESC=C(C)CN(CC)C(=O)NCCOCCC(=O)O
InChIInChI=1S/C12H22N2O4/c1-4-14(9-10(2)3)12(17)13-6-8-18-7-5-11(15)16/h2,4-9H2,1,3H3,(H,13,17)(H,15,16)
InChIKeyGBPUCKACNSBRSU-UHFFFAOYSA-N
XLogP1.09
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[[ethyl-[2-(methylamino)-2-oxoethyl]carbamoyl]amino]ethoxy]acetic acid
CID 79463634
3-[2-[2-[2-[2-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
CID 59584462
2-[2-[[[2-(diethylamino)-2-oxoethyl]-methylcarbamoyl]amino]ethoxy]acetic acid
CID 79464032
4-(diethylcarbamoylamino)butanoic acid
CID 28511499
3-[2-[2-[2-(butanoylamino)ethoxy]ethoxy]ethoxy]propanoic acid
CID 175775195
3-[2-[2-(carboxyamino)ethoxy]ethoxy]propanoic acid
CID 176555841
3-[ethyl(propylcarbamoyl)amino]propanoic acid
CID 61007804
2-[2-but-3-enoxyethylcarbamoyl(propyl)amino]acetic acid
CID 106405100
5-[[(2-amino-2-oxoethyl)-ethylcarbamoyl]amino]pentanoic acid
CID 103103549
3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-[(2-acetamidoacetyl)amino]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
CID 171819363
3-[ethyl-[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl]amino]propanoic acid
CID 61009237
3-[tert-butyl-[2-(2-methylprop-2-enoxy)ethylcarbamoyl]amino]propanoic acid
CID 114469320

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[ethyl(2-methylprop-2-enyl)carbamoyl]amino]ethoxy]propanoic acid?
The IUPAC name of 3-[2-[[ethyl(2-methylprop-2-enyl)carbamoyl]amino]ethoxy]propanoic acid (CID 112739272) is 3-[2-[[ethyl(2-methylprop-2-enyl)carbamoyl]amino]ethoxy]propanoic acid.
What is the SMILES notation for 3-[2-[[ethyl(2-methylprop-2-enyl)carbamoyl]amino]ethoxy]propanoic acid?
The canonical SMILES for 3-[2-[[ethyl(2-methylprop-2-enyl)carbamoyl]amino]ethoxy]propanoic acid is C=C(C)CN(CC)C(=O)NCCOCCC(=O)O.
What is the InChIKey of 3-[2-[[ethyl(2-methylprop-2-enyl)carbamoyl]amino]ethoxy]propanoic acid?
The InChIKey is GBPUCKACNSBRSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O4/c1-4-14(9-10(2)3)12(17)13-6-8-18-7-5-11(15)16/h2,4-9H2,1,3H3,(H,13,17)(H,15,16).
What are the key properties of 3-[2-[[ethyl(2-methylprop-2-enyl)carbamoyl]amino]ethoxy]propanoic acid?
3-[2-[[ethyl(2-methylprop-2-enyl)carbamoyl]amino]ethoxy]propanoic acid has a molecular weight of 258.32 g/mol, XLogP of 1.09, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[ethyl(2-methylprop-2-enyl)carbamoyl]amino]ethoxy]propanoic acid is sourced from PubChem (CID 112739272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).