2-[2-(dimethylamino)propylcarbamoyl-prop-2-ynylamino]acetic acid

C11H19N3O3 — CID 79284807

IUPAC2-[2-(dimethylamino)propylcarbamoyl-prop-2-ynylamino]acetic acid
SMILESC#CCN(CC(=O)O)C(=O)NCC(C)N(C)C
InChIInChI=1S/C11H19N3O3/c1-5-6-14(8-10(15)16)11(17)12-7-9(2)13(3)4/h1,9H,6-8H2,2-4H3,(H,12,17)(H,15,16)
InChIKeyBHJXOFORWNBZAO-UHFFFAOYSA-N
MW241.29 g/mol
LogP-0.33
Rot. Bonds6

About 2-[2-(dimethylamino)propylcarbamoyl-prop-2-ynylamino]acetic acid

2-[2-(dimethylamino)propylcarbamoyl-prop-2-ynylamino]acetic acid (PubChem CID 79284807) has the molecular formula C11H19N3O3 and a molecular weight of 241.29 g/mol. Its IUPAC name is 2-[2-(dimethylamino)propylcarbamoyl-prop-2-ynylamino]acetic acid.

Molecular Properties

Compound Name2-[2-(dimethylamino)propylcarbamoyl-prop-2-ynylamino]acetic acid
PubChem CID79284807
Molecular FormulaC11H19N3O3
Molecular Weight241.29 g/mol
Exact Mass241.14
IUPAC Name2-[2-(dimethylamino)propylcarbamoyl-prop-2-ynylamino]acetic acid
SMILESC#CCN(CC(=O)O)C(=O)NCC(C)N(C)C
InChIInChI=1S/C11H19N3O3/c1-5-6-14(8-10(15)16)11(17)12-7-9(2)13(3)4/h1,9H,6-8H2,2-4H3,(H,12,17)(H,15,16)
InChIKeyBHJXOFORWNBZAO-UHFFFAOYSA-N
XLogP-0.33
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 5-0.33
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-ethylpentan-2-ylcarbamoyl(prop-2-ynyl)amino]acetic acid
CID 79283560
2-[propanoyl(prop-2-ynyl)amino]acetic acid
CID 79280271
2-[4-methylhexan-2-ylcarbamoyl(prop-2-ynyl)amino]acetic acid
CID 79284470
2-[3-(methylamino)propylcarbamoyl-prop-2-ynylamino]acetic acid
CID 79283759
2-[1-ethoxypropan-2-ylcarbamoyl(prop-2-ynyl)amino]acetic acid
CID 79284020
2-[3-methylpentan-3-ylcarbamoyl(prop-2-ynyl)amino]acetic acid
CID 106330660
2-[3-methylsulfonylpropylcarbamoyl(prop-2-ynyl)amino]acetic acid
CID 79283531
2-[prop-2-ynyl-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]amino]acetic acid
CID 114188099
2-[prop-2-ynyl-[(2,2,3,3-tetramethylcyclopropyl)carbamoyl]amino]acetic acid
CID 79350944
2-[[methyl(pentan-3-yl)carbamoyl]-prop-2-ynylamino]acetic acid
CID 79283739
2-[(2-propan-2-ylsulfanylacetyl)-prop-2-ynylamino]acetic acid
CID 79273312

Frequently Asked Questions

What is the IUPAC name of 2-[2-(dimethylamino)propylcarbamoyl-prop-2-ynylamino]acetic acid?
The IUPAC name of 2-[2-(dimethylamino)propylcarbamoyl-prop-2-ynylamino]acetic acid (CID 79284807) is 2-[2-(dimethylamino)propylcarbamoyl-prop-2-ynylamino]acetic acid.
What is the SMILES notation for 2-[2-(dimethylamino)propylcarbamoyl-prop-2-ynylamino]acetic acid?
The canonical SMILES for 2-[2-(dimethylamino)propylcarbamoyl-prop-2-ynylamino]acetic acid is C#CCN(CC(=O)O)C(=O)NCC(C)N(C)C.
What is the InChIKey of 2-[2-(dimethylamino)propylcarbamoyl-prop-2-ynylamino]acetic acid?
The InChIKey is BHJXOFORWNBZAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O3/c1-5-6-14(8-10(15)16)11(17)12-7-9(2)13(3)4/h1,9H,6-8H2,2-4H3,(H,12,17)(H,15,16).
What are the key properties of 2-[2-(dimethylamino)propylcarbamoyl-prop-2-ynylamino]acetic acid?
2-[2-(dimethylamino)propylcarbamoyl-prop-2-ynylamino]acetic acid has a molecular weight of 241.29 g/mol, XLogP of -0.33, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(dimethylamino)propylcarbamoyl-prop-2-ynylamino]acetic acid is sourced from PubChem (CID 79284807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).