2-[(4-methoxy-2,2-dimethylbutyl)carbamoyl-prop-2-ynylamino]acetic acid

C13H22N2O4 — CID 114126162

IUPAC2-[(4-methoxy-2,2-dimethylbutyl)carbamoyl-prop-2-ynylamino]acetic acid
SMILESC#CCN(CC(=O)O)C(=O)NCC(C)(C)CCOC
InChIInChI=1S/C13H22N2O4/c1-5-7-15(9-11(16)17)12(18)14-10-13(2,3)6-8-19-4/h1H,6-10H2,2-4H3,(H,14,18)(H,16,17)
InChIKeyVVAUVGZHNVMFDX-UHFFFAOYSA-N
MW270.33 g/mol
LogP0.78
Rot. Bonds8

About 2-[(4-methoxy-2,2-dimethylbutyl)carbamoyl-prop-2-ynylamino]acetic acid

2-[(4-methoxy-2,2-dimethylbutyl)carbamoyl-prop-2-ynylamino]acetic acid (PubChem CID 114126162) has the molecular formula C13H22N2O4 and a molecular weight of 270.33 g/mol. Its IUPAC name is 2-[(4-methoxy-2,2-dimethylbutyl)carbamoyl-prop-2-ynylamino]acetic acid.

Molecular Properties

Compound Name2-[(4-methoxy-2,2-dimethylbutyl)carbamoyl-prop-2-ynylamino]acetic acid
PubChem CID114126162
Molecular FormulaC13H22N2O4
Molecular Weight270.33 g/mol
Exact Mass270.16
IUPAC Name2-[(4-methoxy-2,2-dimethylbutyl)carbamoyl-prop-2-ynylamino]acetic acid
SMILESC#CCN(CC(=O)O)C(=O)NCC(C)(C)CCOC
InChIInChI=1S/C13H22N2O4/c1-5-7-15(9-11(16)17)12(18)14-10-13(2,3)6-8-19-4/h1H,6-10H2,2-4H3,(H,14,18)(H,16,17)
InChIKeyVVAUVGZHNVMFDX-UHFFFAOYSA-N
XLogP0.78
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[methylcarbamoyl(prop-2-ynyl)amino]acetic acid
CID 79273450
2-[3-methylpentan-3-ylcarbamoyl(prop-2-ynyl)amino]acetic acid
CID 106330660
2-[3-(methylamino)propylcarbamoyl-prop-2-ynylamino]acetic acid
CID 79283759
2-[(4-methoxy-2,2-dimethylbutyl)amino]-2-oxoacetic acid
CID 104768994
2-[2-(dimethylamino)propylcarbamoyl-prop-2-ynylamino]acetic acid
CID 79284807
2-[carboxymethyl-[[3-(dimethylamino)-2,2-dimethylpropyl]carbamoyl]amino]acetic acid
CID 63646436
N-(4-methoxy-2,2-dimethylbutyl)acetamide
CID 104625400
2-[[2-methoxyethyl(3-methoxypropyl)carbamoyl]-prop-2-ynylamino]acetic acid
CID 79283178
2-[[2-methyl-2-(methylamino)propanoyl]-prop-2-ynylamino]acetic acid
CID 79273523
2-[(2-methoxyphenyl)methylcarbamoyl-prop-2-ynylamino]acetic acid
CID 79284197
2-[prop-2-ynyl-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]amino]acetic acid
CID 114188099
2-[3-methylsulfonylpropylcarbamoyl(prop-2-ynyl)amino]acetic acid
CID 79283531

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxy-2,2-dimethylbutyl)carbamoyl-prop-2-ynylamino]acetic acid?
The IUPAC name of 2-[(4-methoxy-2,2-dimethylbutyl)carbamoyl-prop-2-ynylamino]acetic acid (CID 114126162) is 2-[(4-methoxy-2,2-dimethylbutyl)carbamoyl-prop-2-ynylamino]acetic acid.
What is the SMILES notation for 2-[(4-methoxy-2,2-dimethylbutyl)carbamoyl-prop-2-ynylamino]acetic acid?
The canonical SMILES for 2-[(4-methoxy-2,2-dimethylbutyl)carbamoyl-prop-2-ynylamino]acetic acid is C#CCN(CC(=O)O)C(=O)NCC(C)(C)CCOC.
What is the InChIKey of 2-[(4-methoxy-2,2-dimethylbutyl)carbamoyl-prop-2-ynylamino]acetic acid?
The InChIKey is VVAUVGZHNVMFDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O4/c1-5-7-15(9-11(16)17)12(18)14-10-13(2,3)6-8-19-4/h1H,6-10H2,2-4H3,(H,14,18)(H,16,17).
What are the key properties of 2-[(4-methoxy-2,2-dimethylbutyl)carbamoyl-prop-2-ynylamino]acetic acid?
2-[(4-methoxy-2,2-dimethylbutyl)carbamoyl-prop-2-ynylamino]acetic acid has a molecular weight of 270.33 g/mol, XLogP of 0.78, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxy-2,2-dimethylbutyl)carbamoyl-prop-2-ynylamino]acetic acid is sourced from PubChem (CID 114126162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).