2-[2-(2-methylprop-2-enoxy)ethylcarbamoyl-propan-2-ylamino]acetic acid

C12H22N2O4 — CID 114469269

IUPAC2-[2-(2-methylprop-2-enoxy)ethylcarbamoyl-propan-2-ylamino]acetic acid
SMILESC=C(C)COCCNC(=O)N(CC(=O)O)C(C)C
InChIInChI=1S/C12H22N2O4/c1-9(2)8-18-6-5-13-12(17)14(10(3)4)7-11(15)16/h10H,1,5-8H2,2-4H3,(H,13,17)(H,15,16)
InChIKeyCBMZLQNJZMAZFV-UHFFFAOYSA-N
MW258.32 g/mol
LogP1.08
Rot. Bonds8

About 2-[2-(2-methylprop-2-enoxy)ethylcarbamoyl-propan-2-ylamino]acetic acid

2-[2-(2-methylprop-2-enoxy)ethylcarbamoyl-propan-2-ylamino]acetic acid (PubChem CID 114469269) has the molecular formula C12H22N2O4 and a molecular weight of 258.32 g/mol. Its IUPAC name is 2-[2-(2-methylprop-2-enoxy)ethylcarbamoyl-propan-2-ylamino]acetic acid.

Molecular Properties

Compound Name2-[2-(2-methylprop-2-enoxy)ethylcarbamoyl-propan-2-ylamino]acetic acid
PubChem CID114469269
Molecular FormulaC12H22N2O4
Molecular Weight258.32 g/mol
Exact Mass258.16
IUPAC Name2-[2-(2-methylprop-2-enoxy)ethylcarbamoyl-propan-2-ylamino]acetic acid
SMILESC=C(C)COCCNC(=O)N(CC(=O)O)C(C)C
InChIInChI=1S/C12H22N2O4/c1-9(2)8-18-6-5-13-12(17)14(10(3)4)7-11(15)16/h10H,1,5-8H2,2-4H3,(H,13,17)(H,15,16)
InChIKeyCBMZLQNJZMAZFV-UHFFFAOYSA-N
XLogP1.08
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 51.08
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

3-[tert-butyl-[2-(2-methylprop-2-enoxy)ethylcarbamoyl]amino]propanoic acid
CID 114469320
2-[2-(2-methylprop-2-enoxy)ethylcarbamoylamino]pentanedioic acid
CID 114469263
2-[pent-3-ynylcarbamoyl(propan-2-yl)amino]acetic acid
CID 116644748
2-[3-phenoxypropylcarbamoyl(propan-2-yl)amino]acetic acid
CID 62380426
2-[2-[butan-2-yl(methyl)amino]ethylcarbamoyl-propan-2-ylamino]acetic acid
CID 114134222
2-[3-methylsulfinylbutylcarbamoyl(propan-2-yl)amino]acetic acid
CID 113490727
2-[propan-2-yl(prop-2-ynylcarbamoyl)amino]acetic acid
CID 61192933
4-hydroxy-N-[2-(2-methylprop-2-enoxy)ethyl]pentanamide
CID 114469554
2-[2-(3-methylbutoxy)ethylcarbamoyl-(2-methylpropyl)amino]acetic acid
CID 63066342
N-[2-(2-methylprop-2-enoxy)ethyl]propanamide
CID 115700214
2-[2-[[methyl(2-methylpropyl)carbamoyl]amino]ethoxy]acetic acid
CID 79463536
N-[2-(2-methylprop-2-enoxy)ethyl]-3-(propan-2-ylamino)propanamide
CID 114467955

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-methylprop-2-enoxy)ethylcarbamoyl-propan-2-ylamino]acetic acid?
The IUPAC name of 2-[2-(2-methylprop-2-enoxy)ethylcarbamoyl-propan-2-ylamino]acetic acid (CID 114469269) is 2-[2-(2-methylprop-2-enoxy)ethylcarbamoyl-propan-2-ylamino]acetic acid.
What is the SMILES notation for 2-[2-(2-methylprop-2-enoxy)ethylcarbamoyl-propan-2-ylamino]acetic acid?
The canonical SMILES for 2-[2-(2-methylprop-2-enoxy)ethylcarbamoyl-propan-2-ylamino]acetic acid is C=C(C)COCCNC(=O)N(CC(=O)O)C(C)C.
What is the InChIKey of 2-[2-(2-methylprop-2-enoxy)ethylcarbamoyl-propan-2-ylamino]acetic acid?
The InChIKey is CBMZLQNJZMAZFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O4/c1-9(2)8-18-6-5-13-12(17)14(10(3)4)7-11(15)16/h10H,1,5-8H2,2-4H3,(H,13,17)(H,15,16).
What are the key properties of 2-[2-(2-methylprop-2-enoxy)ethylcarbamoyl-propan-2-ylamino]acetic acid?
2-[2-(2-methylprop-2-enoxy)ethylcarbamoyl-propan-2-ylamino]acetic acid has a molecular weight of 258.32 g/mol, XLogP of 1.08, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-methylprop-2-enoxy)ethylcarbamoyl-propan-2-ylamino]acetic acid is sourced from PubChem (CID 114469269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).