2-[3-(methylamino)propylcarbamoyl-prop-2-ynylamino]acetic acid

C10H17N3O3 — CID 79283759

IUPAC2-[3-(methylamino)propylcarbamoyl-prop-2-ynylamino]acetic acid
SMILESC#CCN(CC(=O)O)C(=O)NCCCNC
InChIInChI=1S/C10H17N3O3/c1-3-7-13(8-9(14)15)10(16)12-6-4-5-11-2/h1,11H,4-8H2,2H3,(H,12,16)(H,14,15)
InChIKeyGABQGFWOUMRGOL-UHFFFAOYSA-N
MW227.26 g/mol
LogP-0.67
Rot. Bonds7

About 2-[3-(methylamino)propylcarbamoyl-prop-2-ynylamino]acetic acid

2-[3-(methylamino)propylcarbamoyl-prop-2-ynylamino]acetic acid (PubChem CID 79283759) has the molecular formula C10H17N3O3 and a molecular weight of 227.26 g/mol. Its IUPAC name is 2-[3-(methylamino)propylcarbamoyl-prop-2-ynylamino]acetic acid.

Molecular Properties

Compound Name2-[3-(methylamino)propylcarbamoyl-prop-2-ynylamino]acetic acid
PubChem CID79283759
Molecular FormulaC10H17N3O3
Molecular Weight227.26 g/mol
Exact Mass227.13
IUPAC Name2-[3-(methylamino)propylcarbamoyl-prop-2-ynylamino]acetic acid
SMILESC#CCN(CC(=O)O)C(=O)NCCCNC
InChIInChI=1S/C10H17N3O3/c1-3-7-13(8-9(14)15)10(16)12-6-4-5-11-2/h1,11H,4-8H2,2H3,(H,12,16)(H,14,15)
InChIKeyGABQGFWOUMRGOL-UHFFFAOYSA-N
XLogP-0.67
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 5-0.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[3-(methylamino)propylcarbamoyl-prop-2-ynylamino]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[3-methylsulfonylpropylcarbamoyl(prop-2-ynyl)amino]acetic acid
CID 79283531
2-[methylcarbamoyl(prop-2-ynyl)amino]acetic acid
CID 79273450
2-[prop-2-ynyl-[3-(triazol-1-yl)propylcarbamoyl]amino]acetic acid
CID 113413137
2-[prop-2-ynyl-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]amino]acetic acid
CID 114188099
2-[3-(5-methyl-1H-pyrazol-4-yl)propylcarbamoyl-prop-2-ynylamino]acetic acid
CID 79283538
2-[2-(dimethylamino)propylcarbamoyl-prop-2-ynylamino]acetic acid
CID 79284807
2-[hex-5-ynylcarbamoyl(propyl)amino]acetic acid
CID 106215879
2-[prop-2-ynyl-[(2,2,3,3-tetramethylcyclopropyl)carbamoyl]amino]acetic acid
CID 79350944
2-[2-(1-methylpyrazol-3-yl)ethylcarbamoyl-prop-2-ynylamino]acetic acid
CID 106105900
2-[(4-methoxy-2,2-dimethylbutyl)carbamoyl-prop-2-ynylamino]acetic acid
CID 114126162
2-[3-methylpentan-3-ylcarbamoyl(prop-2-ynyl)amino]acetic acid
CID 106330660
2-[propanoyl(prop-2-ynyl)amino]acetic acid
CID 79280271

Frequently Asked Questions

What is the IUPAC name of 2-[3-(methylamino)propylcarbamoyl-prop-2-ynylamino]acetic acid?
The IUPAC name of 2-[3-(methylamino)propylcarbamoyl-prop-2-ynylamino]acetic acid (CID 79283759) is 2-[3-(methylamino)propylcarbamoyl-prop-2-ynylamino]acetic acid.
What is the SMILES notation for 2-[3-(methylamino)propylcarbamoyl-prop-2-ynylamino]acetic acid?
The canonical SMILES for 2-[3-(methylamino)propylcarbamoyl-prop-2-ynylamino]acetic acid is C#CCN(CC(=O)O)C(=O)NCCCNC.
What is the InChIKey of 2-[3-(methylamino)propylcarbamoyl-prop-2-ynylamino]acetic acid?
The InChIKey is GABQGFWOUMRGOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O3/c1-3-7-13(8-9(14)15)10(16)12-6-4-5-11-2/h1,11H,4-8H2,2H3,(H,12,16)(H,14,15).
What are the key properties of 2-[3-(methylamino)propylcarbamoyl-prop-2-ynylamino]acetic acid?
2-[3-(methylamino)propylcarbamoyl-prop-2-ynylamino]acetic acid has a molecular weight of 227.26 g/mol, XLogP of -0.67, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(methylamino)propylcarbamoyl-prop-2-ynylamino]acetic acid is sourced from PubChem (CID 79283759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).