2-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-6-methylbenzoic acid

C16H17N3O3 — CID 154772238

IUPAC2-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-6-methylbenzoic acid
SMILESC#CCCC1(CCC(=O)Nc2cccc(C)c2C(=O)O)N=N1
InChIInChI=1S/C16H17N3O3/c1-3-4-9-16(18-19-16)10-8-13(20)17-12-7-5-6-11(2)14(12)15(21)22/h1,5-7H,4,8-10H2,2H3,(H,17,20)(H,21,22)
InChIKeyZUZNWLZUJCDYRQ-UHFFFAOYSA-N
MW299.33 g/mol
LogP2.99
Rot. Bonds7

About 2-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-6-methylbenzoic acid

2-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-6-methylbenzoic acid (PubChem CID 154772238) has the molecular formula C16H17N3O3 and a molecular weight of 299.33 g/mol. Its IUPAC name is 2-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-6-methylbenzoic acid.

Molecular Properties

Compound Name2-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-6-methylbenzoic acid
PubChem CID154772238
Molecular FormulaC16H17N3O3
Molecular Weight299.33 g/mol
Exact Mass299.13
IUPAC Name2-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-6-methylbenzoic acid
SMILESC#CCCC1(CCC(=O)Nc2cccc(C)c2C(=O)O)N=N1
InChIInChI=1S/C16H17N3O3/c1-3-4-9-16(18-19-16)10-8-13(20)17-12-7-5-6-11(2)14(12)15(21)22/h1,5-7H,4,8-10H2,2H3,(H,17,20)(H,21,22)
InChIKeyZUZNWLZUJCDYRQ-UHFFFAOYSA-N
XLogP2.99
TPSA91.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(3-acetamido-2-methylphenyl)-3-(3-but-3-ynyldiazirin-3-yl)propanamide
CID 167831893
3-(3-but-3-ynyldiazirin-3-yl)-N-(2,3-dimethoxyphenyl)propanamide
CID 167922696
3-(3-but-3-ynyldiazirin-3-yl)-N-[2-oxo-2-(quinolin-8-ylamino)ethyl]propanamide
CID 166417753
N-(1-benzyl-2-oxo-3-pyridinyl)-3-(3-but-3-ynyldiazirin-3-yl)propanamide
CID 166417884
3-(3-but-3-ynyldiazirin-3-yl)-N-[3-(2,6-dioxo-1,3-diazinan-1-yl)-2-methylphenyl]propanamide
CID 167985049
3-(3-but-3-ynyldiazirin-3-yl)-N-[2-(oxetan-3-yloxy)phenyl]propanamide
CID 166409429
4-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-5-fluoro-2-methoxybenzoic acid
CID 167901371
3-(3-but-3-ynyldiazirin-3-yl)-N-[4-(methanesulfonamido)phenyl]propanamide
CID 167985239
2-methyl-6-(pent-4-yn-2-ylcarbamoylamino)benzoic acid
CID 113478026
3-(3-but-3-ynyldiazirin-3-yl)-N-[2-hydroxy-5-[(4-methylpiperazin-1-yl)methyl]phenyl]propanamide
CID 154877186
3-(3-but-3-ynyldiazirin-3-yl)-N-(3-methyl-4-morpholin-4-ylphenyl)propanamide
CID 154771793
3-(3-but-3-ynyldiazirin-3-yl)-N-(4-phenyl-1,2,4-triazol-3-yl)propanamide
CID 166417934

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-6-methylbenzoic acid?
The IUPAC name of 2-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-6-methylbenzoic acid (CID 154772238) is 2-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-6-methylbenzoic acid.
What is the SMILES notation for 2-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-6-methylbenzoic acid?
The canonical SMILES for 2-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-6-methylbenzoic acid is C#CCCC1(CCC(=O)Nc2cccc(C)c2C(=O)O)N=N1.
What is the InChIKey of 2-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-6-methylbenzoic acid?
The InChIKey is ZUZNWLZUJCDYRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O3/c1-3-4-9-16(18-19-16)10-8-13(20)17-12-7-5-6-11(2)14(12)15(21)22/h1,5-7H,4,8-10H2,2H3,(H,17,20)(H,21,22).
What are the key properties of 2-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-6-methylbenzoic acid?
2-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-6-methylbenzoic acid has a molecular weight of 299.33 g/mol, XLogP of 2.99, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-6-methylbenzoic acid is sourced from PubChem (CID 154772238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).