4-[[3-[(2S)-2-amino-2-carboxyethyl]-2,6-dioxopyrimidin-1-yl]methyl]benzoic acid

C15H15N3O6 — CID 6604912

IUPAC4-[[3-[(2S)-2-amino-2-carboxyethyl]-2,6-dioxopyrimidin-1-yl]methyl]benzoic acid
SMILESN[C@@H](Cn1ccc(=O)n(Cc2ccc(C(=O)O)cc2)c1=O)C(=O)O
InChIInChI=1S/C15H15N3O6/c16-11(14(22)23)8-17-6-5-12(19)18(15(17)24)7-9-1-3-10(4-2-9)13(20)21/h1-6,11H,7-8,16H2,(H,20,21)(H,22,23)/t11-/m0/s1
InChIKeyXLRLZPOBHPIDFX-NSHDSACASA-N
MW333.30 g/mol
LogP-0.83
Rot. Bonds6

About 4-[[3-[(2S)-2-amino-2-carboxyethyl]-2,6-dioxopyrimidin-1-yl]methyl]benzoic acid

4-[[3-[(2S)-2-amino-2-carboxyethyl]-2,6-dioxopyrimidin-1-yl]methyl]benzoic acid (PubChem CID 6604912) has the molecular formula C15H15N3O6 and a molecular weight of 333.30 g/mol. Its IUPAC name is 4-[[3-[(2S)-2-amino-2-carboxyethyl]-2,6-dioxopyrimidin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[3-[(2S)-2-amino-2-carboxyethyl]-2,6-dioxopyrimidin-1-yl]methyl]benzoic acid
PubChem CID6604912
Molecular FormulaC15H15N3O6
Molecular Weight333.30 g/mol
Exact Mass333.10
IUPAC Name4-[[3-[(2S)-2-amino-2-carboxyethyl]-2,6-dioxopyrimidin-1-yl]methyl]benzoic acid
SMILESN[C@@H](Cn1ccc(=O)n(Cc2ccc(C(=O)O)cc2)c1=O)C(=O)O
InChIInChI=1S/C15H15N3O6/c16-11(14(22)23)8-17-6-5-12(19)18(15(17)24)7-9-1-3-10(4-2-9)13(20)21/h1-6,11H,7-8,16H2,(H,20,21)(H,22,23)/t11-/m0/s1
InChIKeyXLRLZPOBHPIDFX-NSHDSACASA-N
XLogP-0.83
TPSA144.62 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.30
LogP ≤ 5-0.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-[[3-[(2S)-2-amino-2-carboxyethyl]-2,6-dioxopyrimidin-1-yl]methyl]benzoic 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-((3-((2S)-2-amino-2-carboxyethyl)-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-1-yl)methyl)benzoic acid
CID 6420161
4-[[3-[(2S)-2-amino-2-carboxyethyl]-5-iodo-2,6-dioxopyrimidin-1-yl]methyl]benzoic acid
CID 6604913
(S)-1-(2-amino-2-carboxyethyl)-3-(2-carboxybenzyl)-5-iodopyrimidine-2,4-dione
CID 11662562
(RS)-1-(2-amino-2-carboxyethyl)-3-(2-carboxybenzyl)pyrimidine-2,4-dione
CID 11674376
Methyl 4-[(2,4-dioxo-3,4-dihydropyrimidin-1(2h)-yl)methyl]benzoate
CID 262072
(S)-1-(2-amino-2-carboxyethyl)-3-(2-carboxybenzyl)-5-methylpyrimidine-2,4-dione
CID 16124897
(S)-1-(2-amino-2-carboxyethyl)-3-(2-carboxybenzyl)-5-fluoropyrimidine-2,4-dione
CID 16125032
(S)-1-(2-amino-2-carboxyethyl)-5-bromo-3-(2-carboxybenzyl)-pyrimidine-2,4-dione
CID 16125033
(R)-1-(2-amino-2-carboxyethyl)-3-(2-carboxybenzyl)pyrimidine-2,4-dione
CID 6604932
4-(Piperazine-1-carbonyl)-benzoic acid
CID 2050160
3-[[[(2S)-2-amino-2-carboxyethyl]carbamoylamino]methyl]benzoic acid
CID 11507437
(S)-1-(2-amino-2-carboxyethyl)-3-(3-carboxybenzyl)pyrimidine-2,4-dione
CID 11674375

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[(2S)-2-amino-2-carboxyethyl]-2,6-dioxopyrimidin-1-yl]methyl]benzoic acid?
The IUPAC name of 4-[[3-[(2S)-2-amino-2-carboxyethyl]-2,6-dioxopyrimidin-1-yl]methyl]benzoic acid (CID 6604912) is 4-[[3-[(2S)-2-amino-2-carboxyethyl]-2,6-dioxopyrimidin-1-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[3-[(2S)-2-amino-2-carboxyethyl]-2,6-dioxopyrimidin-1-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[3-[(2S)-2-amino-2-carboxyethyl]-2,6-dioxopyrimidin-1-yl]methyl]benzoic acid is N[C@@H](Cn1ccc(=O)n(Cc2ccc(C(=O)O)cc2)c1=O)C(=O)O.
What is the InChIKey of 4-[[3-[(2S)-2-amino-2-carboxyethyl]-2,6-dioxopyrimidin-1-yl]methyl]benzoic acid?
The InChIKey is XLRLZPOBHPIDFX-NSHDSACASA-N. The full InChI is InChI=1S/C15H15N3O6/c16-11(14(22)23)8-17-6-5-12(19)18(15(17)24)7-9-1-3-10(4-2-9)13(20)21/h1-6,11H,7-8,16H2,(H,20,21)(H,22,23)/t11-/m0/s1.
What are the key properties of 4-[[3-[(2S)-2-amino-2-carboxyethyl]-2,6-dioxopyrimidin-1-yl]methyl]benzoic acid?
4-[[3-[(2S)-2-amino-2-carboxyethyl]-2,6-dioxopyrimidin-1-yl]methyl]benzoic acid has a molecular weight of 333.30 g/mol, XLogP of -0.83, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[(2S)-2-amino-2-carboxyethyl]-2,6-dioxopyrimidin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 6604912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).