methyl 3-(4-hydroxyphenyl)-2-[3-(1-propan-2-yltriazol-4-yl)propanoylamino]propanoate

C18H24N4O4 — CID 58933352

IUPACmethyl 3-(4-hydroxyphenyl)-2-[3-(1-propan-2-yltriazol-4-yl)propanoylamino]propanoate
SMILESCOC(=O)C(Cc1ccc(O)cc1)NC(=O)CCc1cn(C(C)C)nn1
InChIInChI=1S/C18H24N4O4/c1-12(2)22-11-14(20-21-22)6-9-17(24)19-16(18(25)26-3)10-13-4-7-15(23)8-5-13/h4-5,7-8,11-12,16,23H,6,9-10H2,1-3H3,(H,19,24)
InChIKeyXGGWHLSETZJQOE-UHFFFAOYSA-N
MW360.41 g/mol
LogP1.40
Rot. Bonds8

About methyl 3-(4-hydroxyphenyl)-2-[3-(1-propan-2-yltriazol-4-yl)propanoylamino]propanoate

methyl 3-(4-hydroxyphenyl)-2-[3-(1-propan-2-yltriazol-4-yl)propanoylamino]propanoate (PubChem CID 58933352) has the molecular formula C18H24N4O4 and a molecular weight of 360.41 g/mol. Its IUPAC name is methyl 3-(4-hydroxyphenyl)-2-[3-(1-propan-2-yltriazol-4-yl)propanoylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-(4-hydroxyphenyl)-2-[3-(1-propan-2-yltriazol-4-yl)propanoylamino]propanoate
PubChem CID58933352
Molecular FormulaC18H24N4O4
Molecular Weight360.41 g/mol
Exact Mass360.18
IUPAC Namemethyl 3-(4-hydroxyphenyl)-2-[3-(1-propan-2-yltriazol-4-yl)propanoylamino]propanoate
SMILESCOC(=O)C(Cc1ccc(O)cc1)NC(=O)CCc1cn(C(C)C)nn1
InChIInChI=1S/C18H24N4O4/c1-12(2)22-11-14(20-21-22)6-9-17(24)19-16(18(25)26-3)10-13-4-7-15(23)8-5-13/h4-5,7-8,11-12,16,23H,6,9-10H2,1-3H3,(H,19,24)
InChIKeyXGGWHLSETZJQOE-UHFFFAOYSA-N
XLogP1.40
TPSA106.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

methyl (2S)-2-[3-[1-[3-[4-[3-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]triazol-1-yl]phenyl]triazol-4-yl]propanoylamino]-3-phenylpropanoate
CID 102497971
methyl 2-(dodecanoylamino)-3-(4-hydroxyphenyl)propanoate
CID 4502358
methyl 2-(7-aminoheptanoylamino)-3-(4-hydroxyphenyl)propanoate
CID 23453623
3-(4-hydroxyphenyl)-2-[3-(4-hydroxyphenyl)propanoylamino]propanamide
CID 71080092
methyl (2S)-2-[[3,5-bis[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]benzoyl]amino]-3-(4-hydroxyphenyl)propanoate
CID 139041889
methyl (2S)-2-acetamido-3-(4-hydroxyphenyl)propanoate;hydrate
CID 56777278
methyl 2-[[4-(4-fluorophenyl)-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoate
CID 108807043
N-[[4-(4-chlorophenyl)phenyl]methyl]-3-(1-propan-2-yltriazol-4-yl)propanamide
CID 58933339
methyl 2-(3-benzylsulfanylpropanoylamino)-3-(4-hydroxyphenyl)propanoate
CID 174732959
methyl 2-[3-(2,4-dioxopyrimidin-1-yl)propanoylamino]-3-(4-hydroxyphenyl)propanoate
CID 108801562
methyl 2-[3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoylamino]-3-(4-hydroxyphenyl)propanoate
CID 45354039
carbonic acid;prop-2-enyl 3-(4-hydroxyphenyl)-2-[3-(4-hydroxyphenyl)propanoylamino]propanoate
CID 137423914

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-hydroxyphenyl)-2-[3-(1-propan-2-yltriazol-4-yl)propanoylamino]propanoate?
The IUPAC name of methyl 3-(4-hydroxyphenyl)-2-[3-(1-propan-2-yltriazol-4-yl)propanoylamino]propanoate (CID 58933352) is methyl 3-(4-hydroxyphenyl)-2-[3-(1-propan-2-yltriazol-4-yl)propanoylamino]propanoate.
What is the SMILES notation for methyl 3-(4-hydroxyphenyl)-2-[3-(1-propan-2-yltriazol-4-yl)propanoylamino]propanoate?
The canonical SMILES for methyl 3-(4-hydroxyphenyl)-2-[3-(1-propan-2-yltriazol-4-yl)propanoylamino]propanoate is COC(=O)C(Cc1ccc(O)cc1)NC(=O)CCc1cn(C(C)C)nn1.
What is the InChIKey of methyl 3-(4-hydroxyphenyl)-2-[3-(1-propan-2-yltriazol-4-yl)propanoylamino]propanoate?
The InChIKey is XGGWHLSETZJQOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O4/c1-12(2)22-11-14(20-21-22)6-9-17(24)19-16(18(25)26-3)10-13-4-7-15(23)8-5-13/h4-5,7-8,11-12,16,23H,6,9-10H2,1-3H3,(H,19,24).
What are the key properties of methyl 3-(4-hydroxyphenyl)-2-[3-(1-propan-2-yltriazol-4-yl)propanoylamino]propanoate?
methyl 3-(4-hydroxyphenyl)-2-[3-(1-propan-2-yltriazol-4-yl)propanoylamino]propanoate has a molecular weight of 360.41 g/mol, XLogP of 1.40, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-hydroxyphenyl)-2-[3-(1-propan-2-yltriazol-4-yl)propanoylamino]propanoate is sourced from PubChem (CID 58933352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).