2-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl-[2-(dimethylamino)ethyl]amino]acetic acid

C14H22N4O3 — CID 136574179

IUPAC2-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl-[2-(dimethylamino)ethyl]amino]acetic acid
SMILESC#CCCC1(CCC(=O)N(CCN(C)C)CC(=O)O)N=N1
InChIInChI=1S/C14H22N4O3/c1-4-5-7-14(15-16-14)8-6-12(19)18(11-13(20)21)10-9-17(2)3/h1H,5-11H2,2-3H3,(H,20,21)
InChIKeyINNSSIOMWPSZOZ-UHFFFAOYSA-N
MW294.35 g/mol
LogP0.82
Rot. Bonds10

About 2-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl-[2-(dimethylamino)ethyl]amino]acetic acid

2-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl-[2-(dimethylamino)ethyl]amino]acetic acid (PubChem CID 136574179) has the molecular formula C14H22N4O3 and a molecular weight of 294.35 g/mol. Its IUPAC name is 2-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl-[2-(dimethylamino)ethyl]amino]acetic acid.

Molecular Properties

Compound Name2-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl-[2-(dimethylamino)ethyl]amino]acetic acid
PubChem CID136574179
Molecular FormulaC14H22N4O3
Molecular Weight294.35 g/mol
Exact Mass294.17
IUPAC Name2-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl-[2-(dimethylamino)ethyl]amino]acetic acid
SMILESC#CCCC1(CCC(=O)N(CCN(C)C)CC(=O)O)N=N1
InChIInChI=1S/C14H22N4O3/c1-4-5-7-14(15-16-14)8-6-12(19)18(11-13(20)21)10-9-17(2)3/h1H,5-11H2,2-3H3,(H,20,21)
InChIKeyINNSSIOMWPSZOZ-UHFFFAOYSA-N
XLogP0.82
TPSA85.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl-[2-(dimethylamino)ethyl]amino]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-[2-(dimethylamino)ethyl-[3-(dimethylamino)propanoyl]amino]acetic acid
CID 107423497
2-[butanoyl-[2-(dimethylamino)ethyl]amino]acetic acid
CID 103802903
N-[2-(dimethylamino)ethyl]-N-ethylpent-4-ynamide
CID 89173401
2-[2-(dimethylamino)ethyl-pent-4-enoylamino]acetic acid
CID 103802876
1-(3-but-3-ynyldiazirin-3-yl)-4-methylpentan-3-one
CID 162696946
3-(3-but-3-ynyldiazirin-3-yl)-N-[(propanoylamino)methyl]propanamide
CID 165022652
3-(3-but-3-ynyldiazirin-3-yl)-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]propanamide
CID 166417420
3-(3-hex-5-ynyldiazirin-3-yl)propanoic acid
CID 138805624
N-[2-(4-bromopyrazol-1-yl)ethyl]-3-(3-but-3-ynyldiazirin-3-yl)-N-methylpropanamide
CID 167811170
2-[2-(dimethylamino)ethyl-(2-methylpropanoyl)amino]acetic acid
CID 103802734
2-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-6-methylbenzoic acid
CID 154772238
14-(3-pent-4-ynyldiazirin-3-yl)tetradecanoic acid
CID 122553591

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl-[2-(dimethylamino)ethyl]amino]acetic acid?
The IUPAC name of 2-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl-[2-(dimethylamino)ethyl]amino]acetic acid (CID 136574179) is 2-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl-[2-(dimethylamino)ethyl]amino]acetic acid.
What is the SMILES notation for 2-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl-[2-(dimethylamino)ethyl]amino]acetic acid?
The canonical SMILES for 2-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl-[2-(dimethylamino)ethyl]amino]acetic acid is C#CCCC1(CCC(=O)N(CCN(C)C)CC(=O)O)N=N1.
What is the InChIKey of 2-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl-[2-(dimethylamino)ethyl]amino]acetic acid?
The InChIKey is INNSSIOMWPSZOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O3/c1-4-5-7-14(15-16-14)8-6-12(19)18(11-13(20)21)10-9-17(2)3/h1H,5-11H2,2-3H3,(H,20,21).
What are the key properties of 2-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl-[2-(dimethylamino)ethyl]amino]acetic acid?
2-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl-[2-(dimethylamino)ethyl]amino]acetic acid has a molecular weight of 294.35 g/mol, XLogP of 0.82, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl-[2-(dimethylamino)ethyl]amino]acetic acid is sourced from PubChem (CID 136574179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).