2-[prop-2-ynyl-[(2,2,3,3-tetramethylcyclopropyl)carbamoyl]amino]acetic acid

C13H20N2O3 — CID 79350944

IUPAC2-[prop-2-ynyl-[(2,2,3,3-tetramethylcyclopropyl)carbamoyl]amino]acetic acid
SMILESC#CCN(CC(=O)O)C(=O)NC1C(C)(C)C1(C)C
InChIInChI=1S/C13H20N2O3/c1-6-7-15(8-9(16)17)11(18)14-10-12(2,3)13(10,4)5/h1,10H,7-8H2,2-5H3,(H,14,18)(H,16,17)
InChIKeyATPNICZHBVNLCB-UHFFFAOYSA-N
MW252.31 g/mol
LogP1.15
Rot. Bonds4

About 2-[prop-2-ynyl-[(2,2,3,3-tetramethylcyclopropyl)carbamoyl]amino]acetic acid

2-[prop-2-ynyl-[(2,2,3,3-tetramethylcyclopropyl)carbamoyl]amino]acetic acid (PubChem CID 79350944) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is 2-[prop-2-ynyl-[(2,2,3,3-tetramethylcyclopropyl)carbamoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[prop-2-ynyl-[(2,2,3,3-tetramethylcyclopropyl)carbamoyl]amino]acetic acid
PubChem CID79350944
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC Name2-[prop-2-ynyl-[(2,2,3,3-tetramethylcyclopropyl)carbamoyl]amino]acetic acid
SMILESC#CCN(CC(=O)O)C(=O)NC1C(C)(C)C1(C)C
InChIInChI=1S/C13H20N2O3/c1-6-7-15(8-9(16)17)11(18)14-10-12(2,3)13(10,4)5/h1,10H,7-8H2,2-5H3,(H,14,18)(H,16,17)
InChIKeyATPNICZHBVNLCB-UHFFFAOYSA-N
XLogP1.15
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 51.15
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-[methylcarbamoyl(prop-2-ynyl)amino]acetic acid
CID 79273450
2-[(4-propylcyclohexyl)carbamoyl-prop-2-ynylamino]acetic acid
CID 79283048
3-[ethyl-[(2,2,3,3-tetramethylcyclopropyl)carbamoyl]amino]propanoic acid
CID 79350601
2-[3-methylpentan-3-ylcarbamoyl(prop-2-ynyl)amino]acetic acid
CID 106330660
2-[propanoyl(prop-2-ynyl)amino]acetic acid
CID 79280271
2-[1-azabicyclo[2.2.2]octan-3-ylcarbamoyl(prop-2-ynyl)amino]acetic acid
CID 79283715
2-[3-(methylamino)propylcarbamoyl-prop-2-ynylamino]acetic acid
CID 79283759
2-[2-(dimethylamino)propylcarbamoyl-prop-2-ynylamino]acetic acid
CID 79284807
2-[3-ethylpentan-2-ylcarbamoyl(prop-2-ynyl)amino]acetic acid
CID 79283560
2-[4-methylhexan-2-ylcarbamoyl(prop-2-ynyl)amino]acetic acid
CID 79284470
2-[3-methylsulfonylpropylcarbamoyl(prop-2-ynyl)amino]acetic acid
CID 79283531
2-[[2-methyl-2-(methylamino)propanoyl]-prop-2-ynylamino]acetic acid
CID 79273523

Frequently Asked Questions

What is the IUPAC name of 2-[prop-2-ynyl-[(2,2,3,3-tetramethylcyclopropyl)carbamoyl]amino]acetic acid?
The IUPAC name of 2-[prop-2-ynyl-[(2,2,3,3-tetramethylcyclopropyl)carbamoyl]amino]acetic acid (CID 79350944) is 2-[prop-2-ynyl-[(2,2,3,3-tetramethylcyclopropyl)carbamoyl]amino]acetic acid.
What is the SMILES notation for 2-[prop-2-ynyl-[(2,2,3,3-tetramethylcyclopropyl)carbamoyl]amino]acetic acid?
The canonical SMILES for 2-[prop-2-ynyl-[(2,2,3,3-tetramethylcyclopropyl)carbamoyl]amino]acetic acid is C#CCN(CC(=O)O)C(=O)NC1C(C)(C)C1(C)C.
What is the InChIKey of 2-[prop-2-ynyl-[(2,2,3,3-tetramethylcyclopropyl)carbamoyl]amino]acetic acid?
The InChIKey is ATPNICZHBVNLCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3/c1-6-7-15(8-9(16)17)11(18)14-10-12(2,3)13(10,4)5/h1,10H,7-8H2,2-5H3,(H,14,18)(H,16,17).
What are the key properties of 2-[prop-2-ynyl-[(2,2,3,3-tetramethylcyclopropyl)carbamoyl]amino]acetic acid?
2-[prop-2-ynyl-[(2,2,3,3-tetramethylcyclopropyl)carbamoyl]amino]acetic acid has a molecular weight of 252.31 g/mol, XLogP of 1.15, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[prop-2-ynyl-[(2,2,3,3-tetramethylcyclopropyl)carbamoyl]amino]acetic acid is sourced from PubChem (CID 79350944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).