2-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-4-(4-methoxyphenyl)butanoic acid

C19H23N3O4 — CID 166430433

IUPAC2-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-4-(4-methoxyphenyl)butanoic acid
SMILESC#CCCC1(CCC(=O)NC(CCc2ccc(OC)cc2)C(=O)O)N=N1
InChIInChI=1S/C19H23N3O4/c1-3-4-12-19(21-22-19)13-11-17(23)20-16(18(24)25)10-7-14-5-8-15(26-2)9-6-14/h1,5-6,8-9,16H,4,7,10-13H2,2H3,(H,20,23)(H,24,25)
InChIKeyXEMHWWBZXSLJPT-UHFFFAOYSA-N
MW357.41 g/mol
LogP2.55
Rot. Bonds11

About 2-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-4-(4-methoxyphenyl)butanoic acid

2-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-4-(4-methoxyphenyl)butanoic acid (PubChem CID 166430433) has the molecular formula C19H23N3O4 and a molecular weight of 357.41 g/mol. Its IUPAC name is 2-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-4-(4-methoxyphenyl)butanoic acid.

Molecular Properties

Compound Name2-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-4-(4-methoxyphenyl)butanoic acid
PubChem CID166430433
Molecular FormulaC19H23N3O4
Molecular Weight357.41 g/mol
Exact Mass357.17
IUPAC Name2-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-4-(4-methoxyphenyl)butanoic acid
SMILESC#CCCC1(CCC(=O)NC(CCc2ccc(OC)cc2)C(=O)O)N=N1
InChIInChI=1S/C19H23N3O4/c1-3-4-12-19(21-22-19)13-11-17(23)20-16(18(24)25)10-7-14-5-8-15(26-2)9-6-14/h1,5-6,8-9,16H,4,7,10-13H2,2H3,(H,20,23)(H,24,25)
InChIKeyXEMHWWBZXSLJPT-UHFFFAOYSA-N
XLogP2.55
TPSA100.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[3-(4-methoxyphenyl)propanoylamino]pentanoic acid
CID 107563743
3-(3-but-3-ynyldiazirin-3-yl)-N-[1-(2-hydroxy-5-methoxyphenyl)propan-2-yl]propanamide
CID 166418289
(2S)-2-[3-(4-methoxyphenyl)propanoylamino]butanedioic acid
CID 112732957
(2S)-4-(4-methoxyphenyl)-2-(methylcarbamoylamino)butanoic acid
CID 139604971
(2S)-2-[4-(4-methoxyphenyl)butanoylamino]hexanoic acid
CID 94966664
2-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-3-(5-methyl-1H-imidazol-4-yl)propanoic acid
CID 167808129
5-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-N-[(4-methoxyphenyl)methyl]-1H-pyrazole-4-carboxamide
CID 167808643
1-(4-methoxyphenyl)oct-7-yn-3-ol
CID 115831828
2-[3-(4-methoxyphenyl)propanoylamino]-3-(4-nitrophenyl)propanoic acid
CID 18919518
3-(3-but-3-ynyldiazirin-3-yl)-N-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]propanamide
CID 154783215
4-(4-methoxyphenyl)-2-[[2-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]acetyl]amino]butanoic acid
CID 167828543
2-[3-(4-methoxyphenoxy)propanoylamino]pentanoic acid
CID 43630645

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-4-(4-methoxyphenyl)butanoic acid?
The IUPAC name of 2-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-4-(4-methoxyphenyl)butanoic acid (CID 166430433) is 2-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-4-(4-methoxyphenyl)butanoic acid.
What is the SMILES notation for 2-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-4-(4-methoxyphenyl)butanoic acid?
The canonical SMILES for 2-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-4-(4-methoxyphenyl)butanoic acid is C#CCCC1(CCC(=O)NC(CCc2ccc(OC)cc2)C(=O)O)N=N1.
What is the InChIKey of 2-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-4-(4-methoxyphenyl)butanoic acid?
The InChIKey is XEMHWWBZXSLJPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O4/c1-3-4-12-19(21-22-19)13-11-17(23)20-16(18(24)25)10-7-14-5-8-15(26-2)9-6-14/h1,5-6,8-9,16H,4,7,10-13H2,2H3,(H,20,23)(H,24,25).
What are the key properties of 2-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-4-(4-methoxyphenyl)butanoic acid?
2-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-4-(4-methoxyphenyl)butanoic acid has a molecular weight of 357.41 g/mol, XLogP of 2.55, 11 rotatable bonds, 2 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]-4-(4-methoxyphenyl)butanoic acid is sourced from PubChem (CID 166430433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).