2-[3-(2,4-dioxopyrimidin-1-yl)propanoylamino]-3-(4-hydroxyphenyl)propanoic acid

C16H17N3O6 — CID 108788723

IUPAC2-[3-(2,4-dioxopyrimidin-1-yl)propanoylamino]-3-(4-hydroxyphenyl)propanoic acid
SMILESO=C(CCn1ccc(=O)[nH]c1=O)NC(Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C16H17N3O6/c20-11-3-1-10(2-4-11)9-12(15(23)24)17-13(21)5-7-19-8-6-14(22)18-16(19)25/h1-4,6,8,12,20H,5,7,9H2,(H,17,21)(H,23,24)(H,18,22,25)
InChIKeyLHAQNJLACXJFHT-UHFFFAOYSA-N
MW347.33 g/mol
LogP-0.56
Rot. Bonds7

About 2-[3-(2,4-dioxopyrimidin-1-yl)propanoylamino]-3-(4-hydroxyphenyl)propanoic acid

2-[3-(2,4-dioxopyrimidin-1-yl)propanoylamino]-3-(4-hydroxyphenyl)propanoic acid (PubChem CID 108788723) has the molecular formula C16H17N3O6 and a molecular weight of 347.33 g/mol. Its IUPAC name is 2-[3-(2,4-dioxopyrimidin-1-yl)propanoylamino]-3-(4-hydroxyphenyl)propanoic acid.

Molecular Properties

Compound Name2-[3-(2,4-dioxopyrimidin-1-yl)propanoylamino]-3-(4-hydroxyphenyl)propanoic acid
PubChem CID108788723
Molecular FormulaC16H17N3O6
Molecular Weight347.33 g/mol
Exact Mass347.11
IUPAC Name2-[3-(2,4-dioxopyrimidin-1-yl)propanoylamino]-3-(4-hydroxyphenyl)propanoic acid
SMILESO=C(CCn1ccc(=O)[nH]c1=O)NC(Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C16H17N3O6/c20-11-3-1-10(2-4-11)9-12(15(23)24)17-13(21)5-7-19-8-6-14(22)18-16(19)25/h1-4,6,8,12,20H,5,7,9H2,(H,17,21)(H,23,24)(H,18,22,25)
InChIKeyLHAQNJLACXJFHT-UHFFFAOYSA-N
XLogP-0.56
TPSA141.49 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.33
LogP ≤ 5-0.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-[3-(2,4-dioxopyrimidin-1-yl)propanoylamino]-3-(4-hydroxyphenyl)propanoate
CID 108801562
2-[3-(2,4-dioxopyrimidin-1-yl)propanoylamino]-4-methylsulfanylbutanoic acid
CID 108788660
4-[[(1R)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-oxobutanoic acid
CID 95290073
3-(4-hydroxyphenyl)-2-[3-(4-oxoquinazolin-3-yl)propanoylamino]propanoic acid
CID 4835709
2-(3-aminopropanoylamino)-3-(4-hydroxyphenyl)propanoic acid;hydrochloride
CID 139026475
(2R)-3-(4-hydroxyphenyl)-2-(4-methylpentanoylamino)propanoic acid
CID 28777757
3-(2,4-dioxopyrimidin-1-yl)-N-(4-hydroxy-2-methylphenyl)propanamide
CID 108788652
(2R)-3-(4-hydroxyphenyl)-2-(4-methoxybutanoylamino)propanoic acid
CID 104904437
(2R)-2-[(2-chloroacetyl)amino]-3-(4-hydroxyphenyl)propanoic acid
CID 25021406
(2S)-3-(4-hydroxyphenyl)-2-[(2-propan-2-yloxyacetyl)amino]propanoic acid
CID 103940319
2-(6-aminohexanoylamino)-3-(4-hydroxyphenyl)propanoic acid
CID 61156802
(2S)-3-(4-hydroxyphenyl)-2-[3-(propan-2-ylamino)propanoylamino]propanoic acid
CID 61162507

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,4-dioxopyrimidin-1-yl)propanoylamino]-3-(4-hydroxyphenyl)propanoic acid?
The IUPAC name of 2-[3-(2,4-dioxopyrimidin-1-yl)propanoylamino]-3-(4-hydroxyphenyl)propanoic acid (CID 108788723) is 2-[3-(2,4-dioxopyrimidin-1-yl)propanoylamino]-3-(4-hydroxyphenyl)propanoic acid.
What is the SMILES notation for 2-[3-(2,4-dioxopyrimidin-1-yl)propanoylamino]-3-(4-hydroxyphenyl)propanoic acid?
The canonical SMILES for 2-[3-(2,4-dioxopyrimidin-1-yl)propanoylamino]-3-(4-hydroxyphenyl)propanoic acid is O=C(CCn1ccc(=O)[nH]c1=O)NC(Cc1ccc(O)cc1)C(=O)O.
What is the InChIKey of 2-[3-(2,4-dioxopyrimidin-1-yl)propanoylamino]-3-(4-hydroxyphenyl)propanoic acid?
The InChIKey is LHAQNJLACXJFHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O6/c20-11-3-1-10(2-4-11)9-12(15(23)24)17-13(21)5-7-19-8-6-14(22)18-16(19)25/h1-4,6,8,12,20H,5,7,9H2,(H,17,21)(H,23,24)(H,18,22,25).
What are the key properties of 2-[3-(2,4-dioxopyrimidin-1-yl)propanoylamino]-3-(4-hydroxyphenyl)propanoic acid?
2-[3-(2,4-dioxopyrimidin-1-yl)propanoylamino]-3-(4-hydroxyphenyl)propanoic acid has a molecular weight of 347.33 g/mol, XLogP of -0.56, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,4-dioxopyrimidin-1-yl)propanoylamino]-3-(4-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 108788723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).