2-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-3-(5-methyl-1H-imidazol-4-yl)propanoic acid

C15H19N5O3 — CID 167808129

IUPAC2-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-3-(5-methyl-1H-imidazol-4-yl)propanoic acid
SMILESC#CCCC1(CCC(=O)NC(Cc2nc[nH]c2C)C(=O)O)N=N1
InChIInChI=1S/C15H19N5O3/c1-3-4-6-15(19-20-15)7-5-13(21)18-12(14(22)23)8-11-10(2)16-9-17-11/h1,9,12H,4-8H2,2H3,(H,16,17)(H,18,21)(H,22,23)
InChIKeyBNKQGFVJEAYEHT-UHFFFAOYSA-N
MW317.35 g/mol
LogP1.19
Rot. Bonds9

About 2-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-3-(5-methyl-1H-imidazol-4-yl)propanoic acid

2-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-3-(5-methyl-1H-imidazol-4-yl)propanoic acid (PubChem CID 167808129) has the molecular formula C15H19N5O3 and a molecular weight of 317.35 g/mol. Its IUPAC name is 2-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-3-(5-methyl-1H-imidazol-4-yl)propanoic acid.

Molecular Properties

Compound Name2-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-3-(5-methyl-1H-imidazol-4-yl)propanoic acid
PubChem CID167808129
Molecular FormulaC15H19N5O3
Molecular Weight317.35 g/mol
Exact Mass317.15
IUPAC Name2-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-3-(5-methyl-1H-imidazol-4-yl)propanoic acid
SMILESC#CCCC1(CCC(=O)NC(Cc2nc[nH]c2C)C(=O)O)N=N1
InChIInChI=1S/C15H19N5O3/c1-3-4-6-15(19-20-15)7-5-13(21)18-12(14(22)23)8-11-10(2)16-9-17-11/h1,9,12H,4-8H2,2H3,(H,16,17)(H,18,21)(H,22,23)
InChIKeyBNKQGFVJEAYEHT-UHFFFAOYSA-N
XLogP1.19
TPSA119.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.35
LogP ≤ 51.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-aminoacetyl)amino]-3-(5-methyl-1H-imidazol-4-yl)propanoic acid
CID 10356736
2-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-4-(4-methoxyphenyl)butanoic acid
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3-(3-but-3-ynyldiazirin-3-yl)-N-[2-(4-methyl-6-oxopyrimidin-1-yl)ethyl]propanamide
CID 167901543
2-[1-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]ethyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 166430459
3-(3-but-3-ynyldiazirin-3-yl)-N-propylpropanamide
CID 170526590
2-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-6-methylbenzoic acid
CID 154772238
N-(3-acetamido-2-methylphenyl)-3-(3-but-3-ynyldiazirin-3-yl)propanamide
CID 167831893
3-(3-but-3-ynyldiazirin-3-yl)-N-[4-(methanesulfonamido)phenyl]propanamide
CID 167985239
3-(3-but-3-ynyldiazirin-3-yl)-N-[[4-(dimethylamino)-2-pyridinyl]methyl]propanamide
CID 167900824
3-(3-but-3-ynyldiazirin-3-yl)-N-[2-(2-methoxyethoxy)pyrimidin-5-yl]propanamide
CID 166418026
3-(3-but-3-ynyldiazirin-3-yl)-N-(isoquinolin-1-ylmethyl)propanamide
CID 166417625
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-[methyl(7H-purin-6-yl)amino]acetamide
CID 166409827

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-3-(5-methyl-1H-imidazol-4-yl)propanoic acid?
The IUPAC name of 2-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-3-(5-methyl-1H-imidazol-4-yl)propanoic acid (CID 167808129) is 2-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-3-(5-methyl-1H-imidazol-4-yl)propanoic acid.
What is the SMILES notation for 2-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-3-(5-methyl-1H-imidazol-4-yl)propanoic acid?
The canonical SMILES for 2-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-3-(5-methyl-1H-imidazol-4-yl)propanoic acid is C#CCCC1(CCC(=O)NC(Cc2nc[nH]c2C)C(=O)O)N=N1.
What is the InChIKey of 2-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-3-(5-methyl-1H-imidazol-4-yl)propanoic acid?
The InChIKey is BNKQGFVJEAYEHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N5O3/c1-3-4-6-15(19-20-15)7-5-13(21)18-12(14(22)23)8-11-10(2)16-9-17-11/h1,9,12H,4-8H2,2H3,(H,16,17)(H,18,21)(H,22,23).
What are the key properties of 2-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-3-(5-methyl-1H-imidazol-4-yl)propanoic acid?
2-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-3-(5-methyl-1H-imidazol-4-yl)propanoic acid has a molecular weight of 317.35 g/mol, XLogP of 1.19, 9 rotatable bonds, 3 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)propanoylamino]-3-(5-methyl-1H-imidazol-4-yl)propanoic acid is sourced from PubChem (CID 167808129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).