2-[4-methylhexan-2-ylcarbamoyl(prop-2-ynyl)amino]acetic acid

C13H22N2O3 — CID 79284470

IUPAC2-[4-methylhexan-2-ylcarbamoyl(prop-2-ynyl)amino]acetic acid
SMILESC#CCN(CC(=O)O)C(=O)NC(C)CC(C)CC
InChIInChI=1S/C13H22N2O3/c1-5-7-15(9-12(16)17)13(18)14-11(4)8-10(3)6-2/h1,10-11H,6-9H2,2-4H3,(H,14,18)(H,16,17)
InChIKeyKQZCYARFGAPARM-UHFFFAOYSA-N
MW254.33 g/mol
LogP1.54
Rot. Bonds7

About 2-[4-methylhexan-2-ylcarbamoyl(prop-2-ynyl)amino]acetic acid

2-[4-methylhexan-2-ylcarbamoyl(prop-2-ynyl)amino]acetic acid (PubChem CID 79284470) has the molecular formula C13H22N2O3 and a molecular weight of 254.33 g/mol. Its IUPAC name is 2-[4-methylhexan-2-ylcarbamoyl(prop-2-ynyl)amino]acetic acid.

Molecular Properties

Compound Name2-[4-methylhexan-2-ylcarbamoyl(prop-2-ynyl)amino]acetic acid
PubChem CID79284470
Molecular FormulaC13H22N2O3
Molecular Weight254.33 g/mol
Exact Mass254.16
IUPAC Name2-[4-methylhexan-2-ylcarbamoyl(prop-2-ynyl)amino]acetic acid
SMILESC#CCN(CC(=O)O)C(=O)NC(C)CC(C)CC
InChIInChI=1S/C13H22N2O3/c1-5-7-15(9-12(16)17)13(18)14-11(4)8-10(3)6-2/h1,10-11H,6-9H2,2-4H3,(H,14,18)(H,16,17)
InChIKeyKQZCYARFGAPARM-UHFFFAOYSA-N
XLogP1.54
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[3-ethylpentan-2-ylcarbamoyl(prop-2-ynyl)amino]acetic acid
CID 79283560
2-[1-ethoxypropan-2-ylcarbamoyl(prop-2-ynyl)amino]acetic acid
CID 79284020
2-[methylcarbamoyl(prop-2-ynyl)amino]acetic acid
CID 79273450
2-[2-(dimethylamino)propylcarbamoyl-prop-2-ynylamino]acetic acid
CID 79284807
5-[[ethyl(prop-2-ynyl)carbamoyl]amino]hexanoic acid
CID 82848607
2-[propanoyl(prop-2-ynyl)amino]acetic acid
CID 79280271
2-[3-methylpentan-3-ylcarbamoyl(prop-2-ynyl)amino]acetic acid
CID 106330660
2-[[methyl(pentan-3-yl)carbamoyl]-prop-2-ynylamino]acetic acid
CID 79283739
2-[prop-2-ynyl-[(2,2,3,3-tetramethylcyclopropyl)carbamoyl]amino]acetic acid
CID 79350944
2-[[1-(butan-2-ylamino)-1-oxopropan-2-yl]-prop-2-ynylamino]acetic acid
CID 79284351
2-[1-(2,4-dichlorophenyl)ethylcarbamoyl-prop-2-ynylamino]acetic acid
CID 79269970
2-[pentan-2-ylcarbamoyl(propyl)amino]acetic acid
CID 61182212

Frequently Asked Questions

What is the IUPAC name of 2-[4-methylhexan-2-ylcarbamoyl(prop-2-ynyl)amino]acetic acid?
The IUPAC name of 2-[4-methylhexan-2-ylcarbamoyl(prop-2-ynyl)amino]acetic acid (CID 79284470) is 2-[4-methylhexan-2-ylcarbamoyl(prop-2-ynyl)amino]acetic acid.
What is the SMILES notation for 2-[4-methylhexan-2-ylcarbamoyl(prop-2-ynyl)amino]acetic acid?
The canonical SMILES for 2-[4-methylhexan-2-ylcarbamoyl(prop-2-ynyl)amino]acetic acid is C#CCN(CC(=O)O)C(=O)NC(C)CC(C)CC.
What is the InChIKey of 2-[4-methylhexan-2-ylcarbamoyl(prop-2-ynyl)amino]acetic acid?
The InChIKey is KQZCYARFGAPARM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O3/c1-5-7-15(9-12(16)17)13(18)14-11(4)8-10(3)6-2/h1,10-11H,6-9H2,2-4H3,(H,14,18)(H,16,17).
What are the key properties of 2-[4-methylhexan-2-ylcarbamoyl(prop-2-ynyl)amino]acetic acid?
2-[4-methylhexan-2-ylcarbamoyl(prop-2-ynyl)amino]acetic acid has a molecular weight of 254.33 g/mol, XLogP of 1.54, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methylhexan-2-ylcarbamoyl(prop-2-ynyl)amino]acetic acid is sourced from PubChem (CID 79284470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).