benzyl 3-[[3-(3-tert-butyltriazol-4-yl)-5-fluorobenzoyl]amino]propanoate

C23H25FN4O3 — CID 164527780

IUPACbenzyl 3-[[3-(3-tert-butyltriazol-4-yl)-5-fluorobenzoyl]amino]propanoate
SMILESCC(C)(C)n1nncc1-c1cc(F)cc(C(=O)NCCC(=O)OCc2ccccc2)c1
InChIInChI=1S/C23H25FN4O3/c1-23(2,3)28-20(14-26-27-28)17-11-18(13-19(24)12-17)22(30)25-10-9-21(29)31-15-16-7-5-4-6-8-16/h4-8,11-14H,9-10,15H2,1-3H3,(H,25,30)
InChIKeyWZVZSZAYGKQEOR-UHFFFAOYSA-N
MW424.48 g/mol
LogP3.70
Rot. Bonds7

About benzyl 3-[[3-(3-tert-butyltriazol-4-yl)-5-fluorobenzoyl]amino]propanoate

benzyl 3-[[3-(3-tert-butyltriazol-4-yl)-5-fluorobenzoyl]amino]propanoate (PubChem CID 164527780) has the molecular formula C23H25FN4O3 and a molecular weight of 424.48 g/mol. Its IUPAC name is benzyl 3-[[3-(3-tert-butyltriazol-4-yl)-5-fluorobenzoyl]amino]propanoate.

Molecular Properties

Compound Namebenzyl 3-[[3-(3-tert-butyltriazol-4-yl)-5-fluorobenzoyl]amino]propanoate
PubChem CID164527780
Molecular FormulaC23H25FN4O3
Molecular Weight424.48 g/mol
Exact Mass424.19
IUPAC Namebenzyl 3-[[3-(3-tert-butyltriazol-4-yl)-5-fluorobenzoyl]amino]propanoate
SMILESCC(C)(C)n1nncc1-c1cc(F)cc(C(=O)NCCC(=O)OCc2ccccc2)c1
InChIInChI=1S/C23H25FN4O3/c1-23(2,3)28-20(14-26-27-28)17-11-18(13-19(24)12-17)22(30)25-10-9-21(29)31-15-16-7-5-4-6-8-16/h4-8,11-14H,9-10,15H2,1-3H3,(H,25,30)
InChIKeyWZVZSZAYGKQEOR-UHFFFAOYSA-N
XLogP3.70
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

benzyl 3-[[3-(2-ethylphenyl)-5-fluorobenzoyl]amino]propanoate
CID 164526971
benzyl (2R)-3-[[3-fluoro-5-(3-propan-2-yltriazol-4-yl)benzoyl]amino]-2-methylpropanoate
CID 164527488
methyl (2R)-3-[[3-fluoro-5-(3-propyltriazol-4-yl)benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoate
CID 164527122
benzyl 3-[(3-aminobenzoyl)amino]propanoate;2,2,2-trifluoroacetic acid
CID 67827899
benzyl 2-[(3-fluoro-4-methylbenzoyl)amino]acetate
CID 27711366
benzyl 3-[[3,6-diamino-5-(2-methoxyethylcarbamoyl)pyrazine-2-carbonyl]amino]propanoate
CID 67890720
3-(3-ethyltriazol-4-yl)-5-fluorobenzoic acid
CID 164526906
benzyl 2-benzamidoacetate;ethane
CID 142836612
3-[[3-(4-chloro-1-methylpyrazol-5-yl)-5-fluorobenzoyl]amino]propanoic acid
CID 164527745
benzyl 2-[(3,5-dimethoxybenzoyl)amino]acetate
CID 24643690
benzyl 3-[[2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]acetyl]amino]propanoate
CID 175453126
benzyl 3-[[3-[7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoylamino]benzoyl]amino]propanoate
CID 19996313

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[[3-(3-tert-butyltriazol-4-yl)-5-fluorobenzoyl]amino]propanoate?
The IUPAC name of benzyl 3-[[3-(3-tert-butyltriazol-4-yl)-5-fluorobenzoyl]amino]propanoate (CID 164527780) is benzyl 3-[[3-(3-tert-butyltriazol-4-yl)-5-fluorobenzoyl]amino]propanoate.
What is the SMILES notation for benzyl 3-[[3-(3-tert-butyltriazol-4-yl)-5-fluorobenzoyl]amino]propanoate?
The canonical SMILES for benzyl 3-[[3-(3-tert-butyltriazol-4-yl)-5-fluorobenzoyl]amino]propanoate is CC(C)(C)n1nncc1-c1cc(F)cc(C(=O)NCCC(=O)OCc2ccccc2)c1.
What is the InChIKey of benzyl 3-[[3-(3-tert-butyltriazol-4-yl)-5-fluorobenzoyl]amino]propanoate?
The InChIKey is WZVZSZAYGKQEOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN4O3/c1-23(2,3)28-20(14-26-27-28)17-11-18(13-19(24)12-17)22(30)25-10-9-21(29)31-15-16-7-5-4-6-8-16/h4-8,11-14H,9-10,15H2,1-3H3,(H,25,30).
What are the key properties of benzyl 3-[[3-(3-tert-butyltriazol-4-yl)-5-fluorobenzoyl]amino]propanoate?
benzyl 3-[[3-(3-tert-butyltriazol-4-yl)-5-fluorobenzoyl]amino]propanoate has a molecular weight of 424.48 g/mol, XLogP of 3.70, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[[3-(3-tert-butyltriazol-4-yl)-5-fluorobenzoyl]amino]propanoate is sourced from PubChem (CID 164527780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).