2-[[1-benzyl-4-hydroxy-3-[(3-methoxyphenyl)methyl]-2,6-dioxopyrimidine-5-carbonyl]amino]acetic acid

C22H21N3O7 — CID 24831505

IUPAC2-[[1-benzyl-4-hydroxy-3-[(3-methoxyphenyl)methyl]-2,6-dioxopyrimidine-5-carbonyl]amino]acetic acid
SMILESCOc1cccc(Cn2c(O)c(C(=O)NCC(=O)O)c(=O)n(Cc3ccccc3)c2=O)c1
InChIInChI=1S/C22H21N3O7/c1-32-16-9-5-8-15(10-16)13-25-21(30)18(19(28)23-11-17(26)27)20(29)24(22(25)31)12-14-6-3-2-4-7-14/h2-10,30H,11-13H2,1H3,(H,23,28)(H,26,27)
InChIKeySDWHXIGUZOMLKL-UHFFFAOYSA-N
MW439.42 g/mol
LogP0.64
Rot. Bonds8

About 2-[[1-benzyl-4-hydroxy-3-[(3-methoxyphenyl)methyl]-2,6-dioxopyrimidine-5-carbonyl]amino]acetic acid

2-[[1-benzyl-4-hydroxy-3-[(3-methoxyphenyl)methyl]-2,6-dioxopyrimidine-5-carbonyl]amino]acetic acid (PubChem CID 24831505) has the molecular formula C22H21N3O7 and a molecular weight of 439.42 g/mol. Its IUPAC name is 2-[[1-benzyl-4-hydroxy-3-[(3-methoxyphenyl)methyl]-2,6-dioxopyrimidine-5-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[1-benzyl-4-hydroxy-3-[(3-methoxyphenyl)methyl]-2,6-dioxopyrimidine-5-carbonyl]amino]acetic acid
PubChem CID24831505
Molecular FormulaC22H21N3O7
Molecular Weight439.42 g/mol
Exact Mass439.14
IUPAC Name2-[[1-benzyl-4-hydroxy-3-[(3-methoxyphenyl)methyl]-2,6-dioxopyrimidine-5-carbonyl]amino]acetic acid
SMILESCOc1cccc(Cn2c(O)c(C(=O)NCC(=O)O)c(=O)n(Cc3ccccc3)c2=O)c1
InChIInChI=1S/C22H21N3O7/c1-32-16-9-5-8-15(10-16)13-25-21(30)18(19(28)23-11-17(26)27)20(29)24(22(25)31)12-14-6-3-2-4-7-14/h2-10,30H,11-13H2,1H3,(H,23,28)(H,26,27)
InChIKeySDWHXIGUZOMLKL-UHFFFAOYSA-N
XLogP0.64
TPSA139.86 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.42
LogP ≤ 50.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[[1-benzyl-4-hydroxy-3-[(3-methoxyphenyl)methyl]-2,6-dioxopyrimidine-5-carbonyl]amino]acetic acid with MolForge

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Related Compounds

2-[[1-benzyl-4-hydroxy-3-[(3-isocyanophenyl)methyl]-2,6-dioxopyrimidine-5-carbonyl]amino]acetic acid
CID 59313200
2-[(1-benzyl-6-hydroxy-2,4-dioxo-3-propylpyrimidine-5-carbonyl)amino]acetic acid
CID 24831663
2-[[2-[[2-(3-methoxyphenyl)acetyl]amino]acetyl]amino]acetic acid
CID 43387533
2-[(1-benzyl-4-hydroxy-2-oxo-6-propan-2-yloxyquinoline-3-carbonyl)amino]acetic acid
CID 54685233
2-[(1-benzyl-4,6,7-trihydroxy-2-oxoquinoline-3-carbonyl)amino]acetic acid
CID 54685179
2-[[1-[(3-chlorophenyl)methyl]-4-hydroxy-2-oxo-5,7-dihydrothieno[3,4-b]pyridine-3-carbonyl]amino]acetic acid
CID 54747846
N-benzyl-2-(3,4-dimethoxyphenyl)-4-[(3-methoxyphenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 46005705
2-[(1-benzyl-4-hydroxy-2-oxo-6-propoxyquinoline-3-carbonyl)amino]acetic acid
CID 143432319
2-[[1-[(4-tert-butylphenyl)methyl]-6-hydroxy-2,4-dioxo-3-(2-phenylphenyl)pyrimidine-5-carbonyl]amino]acetic acid
CID 24832001
2-[[1-[(2-bromophenyl)methyl]-3-tert-butyl-6-hydroxy-2,4-dioxopyrimidine-5-carbonyl]amino]acetic acid
CID 24831833
N-benzyl-4-[(3-chlorophenyl)methyl]-2-(4-methoxyphenyl)-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 46005213
4-[(3-methoxyphenyl)methyl]-3,5-dioxo-2-phenyl-N-(1-phenylethyl)-1,2,4-triazine-6-carboxamide
CID 46004459

Frequently Asked Questions

What is the IUPAC name of 2-[[1-benzyl-4-hydroxy-3-[(3-methoxyphenyl)methyl]-2,6-dioxopyrimidine-5-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[1-benzyl-4-hydroxy-3-[(3-methoxyphenyl)methyl]-2,6-dioxopyrimidine-5-carbonyl]amino]acetic acid (CID 24831505) is 2-[[1-benzyl-4-hydroxy-3-[(3-methoxyphenyl)methyl]-2,6-dioxopyrimidine-5-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[1-benzyl-4-hydroxy-3-[(3-methoxyphenyl)methyl]-2,6-dioxopyrimidine-5-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[1-benzyl-4-hydroxy-3-[(3-methoxyphenyl)methyl]-2,6-dioxopyrimidine-5-carbonyl]amino]acetic acid is COc1cccc(Cn2c(O)c(C(=O)NCC(=O)O)c(=O)n(Cc3ccccc3)c2=O)c1.
What is the InChIKey of 2-[[1-benzyl-4-hydroxy-3-[(3-methoxyphenyl)methyl]-2,6-dioxopyrimidine-5-carbonyl]amino]acetic acid?
The InChIKey is SDWHXIGUZOMLKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O7/c1-32-16-9-5-8-15(10-16)13-25-21(30)18(19(28)23-11-17(26)27)20(29)24(22(25)31)12-14-6-3-2-4-7-14/h2-10,30H,11-13H2,1H3,(H,23,28)(H,26,27).
What are the key properties of 2-[[1-benzyl-4-hydroxy-3-[(3-methoxyphenyl)methyl]-2,6-dioxopyrimidine-5-carbonyl]amino]acetic acid?
2-[[1-benzyl-4-hydroxy-3-[(3-methoxyphenyl)methyl]-2,6-dioxopyrimidine-5-carbonyl]amino]acetic acid has a molecular weight of 439.42 g/mol, XLogP of 0.64, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-benzyl-4-hydroxy-3-[(3-methoxyphenyl)methyl]-2,6-dioxopyrimidine-5-carbonyl]amino]acetic acid is sourced from PubChem (CID 24831505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).