methyl 2-[3-(2,4-dioxopyrimidin-1-yl)propanoylamino]-3-(4-hydroxyphenyl)propanoate

C17H19N3O6 — CID 108801562

IUPACmethyl 2-[3-(2,4-dioxopyrimidin-1-yl)propanoylamino]-3-(4-hydroxyphenyl)propanoate
SMILESCOC(=O)C(Cc1ccc(O)cc1)NC(=O)CCn1ccc(=O)[nH]c1=O
InChIInChI=1S/C17H19N3O6/c1-26-16(24)13(10-11-2-4-12(21)5-3-11)18-14(22)6-8-20-9-7-15(23)19-17(20)25/h2-5,7,9,13,21H,6,8,10H2,1H3,(H,18,22)(H,19,23,25)
InChIKeyTVCZERRNCFTNQG-UHFFFAOYSA-N
MW361.35 g/mol
LogP-0.47
Rot. Bonds7

About methyl 2-[3-(2,4-dioxopyrimidin-1-yl)propanoylamino]-3-(4-hydroxyphenyl)propanoate

methyl 2-[3-(2,4-dioxopyrimidin-1-yl)propanoylamino]-3-(4-hydroxyphenyl)propanoate (PubChem CID 108801562) has the molecular formula C17H19N3O6 and a molecular weight of 361.35 g/mol. Its IUPAC name is methyl 2-[3-(2,4-dioxopyrimidin-1-yl)propanoylamino]-3-(4-hydroxyphenyl)propanoate.

Molecular Properties

Compound Namemethyl 2-[3-(2,4-dioxopyrimidin-1-yl)propanoylamino]-3-(4-hydroxyphenyl)propanoate
PubChem CID108801562
Molecular FormulaC17H19N3O6
Molecular Weight361.35 g/mol
Exact Mass361.13
IUPAC Namemethyl 2-[3-(2,4-dioxopyrimidin-1-yl)propanoylamino]-3-(4-hydroxyphenyl)propanoate
SMILESCOC(=O)C(Cc1ccc(O)cc1)NC(=O)CCn1ccc(=O)[nH]c1=O
InChIInChI=1S/C17H19N3O6/c1-26-16(24)13(10-11-2-4-12(21)5-3-11)18-14(22)6-8-20-9-7-15(23)19-17(20)25/h2-5,7,9,13,21H,6,8,10H2,1H3,(H,18,22)(H,19,23,25)
InChIKeyTVCZERRNCFTNQG-UHFFFAOYSA-N
XLogP-0.47
TPSA130.49 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.35
LogP ≤ 5-0.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-[3-(2,4-dioxopyrimidin-1-yl)propanoylamino]-3-(4-hydroxyphenyl)propanoic acid
CID 108788723
3-(2,4-dioxopyrimidin-1-yl)-N-(4-hydroxyphenyl)propanamide
CID 108788631
methyl 2-[3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoylamino]-3-(4-hydroxyphenyl)propanoate
CID 45354039
methyl 2-(dodecanoylamino)-3-(4-hydroxyphenyl)propanoate
CID 4502358
methyl 2-(7-aminoheptanoylamino)-3-(4-hydroxyphenyl)propanoate
CID 23453623
2-[3-(2,4-dioxopyrimidin-1-yl)propanoylamino]-4-methylsulfanylbutanoic acid
CID 108788660
methyl 2-[[4-(4-fluorophenyl)-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoate
CID 108807043
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
2-[3-(2,4-dioxopyrimidin-1-yl)propanoylamino]-3-(1H-imidazol-5-yl)propanoic acid
CID 108801558
methyl 2-(3-benzylsulfanylpropanoylamino)-3-(4-hydroxyphenyl)propanoate
CID 174732959
methyl (2S)-2-[3-(4-oxoquinazolin-3-yl)propanoylamino]-3-phenylpropanoate
CID 39723313

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(2,4-dioxopyrimidin-1-yl)propanoylamino]-3-(4-hydroxyphenyl)propanoate?
The IUPAC name of methyl 2-[3-(2,4-dioxopyrimidin-1-yl)propanoylamino]-3-(4-hydroxyphenyl)propanoate (CID 108801562) is methyl 2-[3-(2,4-dioxopyrimidin-1-yl)propanoylamino]-3-(4-hydroxyphenyl)propanoate.
What is the SMILES notation for methyl 2-[3-(2,4-dioxopyrimidin-1-yl)propanoylamino]-3-(4-hydroxyphenyl)propanoate?
The canonical SMILES for methyl 2-[3-(2,4-dioxopyrimidin-1-yl)propanoylamino]-3-(4-hydroxyphenyl)propanoate is COC(=O)C(Cc1ccc(O)cc1)NC(=O)CCn1ccc(=O)[nH]c1=O.
What is the InChIKey of methyl 2-[3-(2,4-dioxopyrimidin-1-yl)propanoylamino]-3-(4-hydroxyphenyl)propanoate?
The InChIKey is TVCZERRNCFTNQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O6/c1-26-16(24)13(10-11-2-4-12(21)5-3-11)18-14(22)6-8-20-9-7-15(23)19-17(20)25/h2-5,7,9,13,21H,6,8,10H2,1H3,(H,18,22)(H,19,23,25).
What are the key properties of methyl 2-[3-(2,4-dioxopyrimidin-1-yl)propanoylamino]-3-(4-hydroxyphenyl)propanoate?
methyl 2-[3-(2,4-dioxopyrimidin-1-yl)propanoylamino]-3-(4-hydroxyphenyl)propanoate has a molecular weight of 361.35 g/mol, XLogP of -0.47, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(2,4-dioxopyrimidin-1-yl)propanoylamino]-3-(4-hydroxyphenyl)propanoate is sourced from PubChem (CID 108801562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).