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

C22H18N4O6 — CID 59313200

IUPAC2-[[1-benzyl-4-hydroxy-3-[(3-isocyanophenyl)methyl]-2,6-dioxopyrimidine-5-carbonyl]amino]acetic acid
SMILES[C-]#[N+]c1cccc(Cn2c(O)c(C(=O)NCC(=O)O)c(=O)n(Cc3ccccc3)c2=O)c1
InChIInChI=1S/C22H18N4O6/c1-23-16-9-5-8-15(10-16)13-26-21(31)18(19(29)24-11-17(27)28)20(30)25(22(26)32)12-14-6-3-2-4-7-14/h2-10,31H,11-13H2,(H,24,29)(H,27,28)
InChIKeyJKKBNIRORKTFES-UHFFFAOYSA-N
MW434.41 g/mol
LogP1.18
Rot. Bonds7

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

2-[[1-benzyl-4-hydroxy-3-[(3-isocyanophenyl)methyl]-2,6-dioxopyrimidine-5-carbonyl]amino]acetic acid (PubChem CID 59313200) has the molecular formula C22H18N4O6 and a molecular weight of 434.41 g/mol. Its IUPAC name is 2-[[1-benzyl-4-hydroxy-3-[(3-isocyanophenyl)methyl]-2,6-dioxopyrimidine-5-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[1-benzyl-4-hydroxy-3-[(3-isocyanophenyl)methyl]-2,6-dioxopyrimidine-5-carbonyl]amino]acetic acid
PubChem CID59313200
Molecular FormulaC22H18N4O6
Molecular Weight434.41 g/mol
Exact Mass434.12
IUPAC Name2-[[1-benzyl-4-hydroxy-3-[(3-isocyanophenyl)methyl]-2,6-dioxopyrimidine-5-carbonyl]amino]acetic acid
SMILES[C-]#[N+]c1cccc(Cn2c(O)c(C(=O)NCC(=O)O)c(=O)n(Cc3ccccc3)c2=O)c1
InChIInChI=1S/C22H18N4O6/c1-23-16-9-5-8-15(10-16)13-26-21(31)18(19(29)24-11-17(27)28)20(30)25(22(26)32)12-14-6-3-2-4-7-14/h2-10,31H,11-13H2,(H,24,29)(H,27,28)
InChIKeyJKKBNIRORKTFES-UHFFFAOYSA-N
XLogP1.18
TPSA134.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.41
LogP ≤ 51.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[1-benzyl-4-hydroxy-3-[(3-methoxyphenyl)methyl]-2,6-dioxopyrimidine-5-carbonyl]amino]acetic acid
CID 24831505
2-[(1-benzyl-6-hydroxy-2,4-dioxo-3-propylpyrimidine-5-carbonyl)amino]acetic acid
CID 24831663
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
2-[[1-benzyl-2-(2,6-dichlorophenyl)-4-hydroxy-6-oxopyrimidine-5-carbonyl]amino]acetic acid
CID 135928996
2-[(1-benzyl-4-hydroxy-2-oxo-6-propoxyquinoline-3-carbonyl)amino]acetic acid
CID 143432319
2-[(7-benzyl-4-hydroxy-6-oxothieno[2,3-b]pyridine-5-carbonyl)amino]acetic acid
CID 54741193
2-[[1-[(4-tert-butylphenyl)methyl]-6-hydroxy-2,4-dioxo-3-(2-phenylphenyl)pyrimidine-5-carbonyl]amino]acetic acid
CID 24832001
2-[(1-benzyl-4-hydroxy-2-oxo-6-propan-2-yloxyquinoline-3-carbonyl)amino]acetic acid
CID 54685233
2-[[1-[(2-bromophenyl)methyl]-3-tert-butyl-6-hydroxy-2,4-dioxopyrimidine-5-carbonyl]amino]acetic acid
CID 24831833
2-[[1-benzyl-4-hydroxy-6-oxo-2-(2-phenylphenyl)pyrimidine-5-carbonyl]amino]acetic acid
CID 135929042
2-[(2-benzyl-5-hydroxy-6-methyl-3-oxopyridazine-4-carbonyl)amino]acetic acid
CID 54749146

Frequently Asked Questions

What is the IUPAC name of 2-[[1-benzyl-4-hydroxy-3-[(3-isocyanophenyl)methyl]-2,6-dioxopyrimidine-5-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[1-benzyl-4-hydroxy-3-[(3-isocyanophenyl)methyl]-2,6-dioxopyrimidine-5-carbonyl]amino]acetic acid (CID 59313200) is 2-[[1-benzyl-4-hydroxy-3-[(3-isocyanophenyl)methyl]-2,6-dioxopyrimidine-5-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[1-benzyl-4-hydroxy-3-[(3-isocyanophenyl)methyl]-2,6-dioxopyrimidine-5-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[1-benzyl-4-hydroxy-3-[(3-isocyanophenyl)methyl]-2,6-dioxopyrimidine-5-carbonyl]amino]acetic acid is [C-]#[N+]c1cccc(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-isocyanophenyl)methyl]-2,6-dioxopyrimidine-5-carbonyl]amino]acetic acid?
The InChIKey is JKKBNIRORKTFES-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O6/c1-23-16-9-5-8-15(10-16)13-26-21(31)18(19(29)24-11-17(27)28)20(30)25(22(26)32)12-14-6-3-2-4-7-14/h2-10,31H,11-13H2,(H,24,29)(H,27,28).
What are the key properties of 2-[[1-benzyl-4-hydroxy-3-[(3-isocyanophenyl)methyl]-2,6-dioxopyrimidine-5-carbonyl]amino]acetic acid?
2-[[1-benzyl-4-hydroxy-3-[(3-isocyanophenyl)methyl]-2,6-dioxopyrimidine-5-carbonyl]amino]acetic acid has a molecular weight of 434.41 g/mol, XLogP of 1.18, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-benzyl-4-hydroxy-3-[(3-isocyanophenyl)methyl]-2,6-dioxopyrimidine-5-carbonyl]amino]acetic acid is sourced from PubChem (CID 59313200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).