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

C15H15N3O6 — CID 11674375

IUPAC3-[[3-[(2S)-2-amino-2-carboxyethyl]-2,6-dioxopyrimidin-1-yl]methyl]benzoic acid
SMILESN[C@@H](Cn1ccc(=O)n(Cc2cccc(C(=O)O)c2)c1=O)C(=O)O
InChIInChI=1S/C15H15N3O6/c16-11(14(22)23)8-17-5-4-12(19)18(15(17)24)7-9-2-1-3-10(6-9)13(20)21/h1-6,11H,7-8,16H2,(H,20,21)(H,22,23)/t11-/m0/s1
InChIKeyTVPKTCDALIWYRU-NSHDSACASA-N
MW333.30 g/mol
LogP-0.83
Rot. Bonds6

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

3-[[3-[(2S)-2-amino-2-carboxyethyl]-2,6-dioxopyrimidin-1-yl]methyl]benzoic acid (PubChem CID 11674375) has the molecular formula C15H15N3O6 and a molecular weight of 333.30 g/mol. Its IUPAC name is 3-[[3-[(2S)-2-amino-2-carboxyethyl]-2,6-dioxopyrimidin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[3-[(2S)-2-amino-2-carboxyethyl]-2,6-dioxopyrimidin-1-yl]methyl]benzoic acid
PubChem CID11674375
Molecular FormulaC15H15N3O6
Molecular Weight333.30 g/mol
Exact Mass333.10
IUPAC Name3-[[3-[(2S)-2-amino-2-carboxyethyl]-2,6-dioxopyrimidin-1-yl]methyl]benzoic acid
SMILESN[C@@H](Cn1ccc(=O)n(Cc2cccc(C(=O)O)c2)c1=O)C(=O)O
InChIInChI=1S/C15H15N3O6/c16-11(14(22)23)8-17-5-4-12(19)18(15(17)24)7-9-2-1-3-10(6-9)13(20)21/h1-6,11H,7-8,16H2,(H,20,21)(H,22,23)/t11-/m0/s1
InChIKeyTVPKTCDALIWYRU-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

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-[(2S)-2-amino-2-carboxyethyl]-2,6-dioxopyrimidin-1-yl]methyl]benzoic acid?
The IUPAC name of 3-[[3-[(2S)-2-amino-2-carboxyethyl]-2,6-dioxopyrimidin-1-yl]methyl]benzoic acid (CID 11674375) is 3-[[3-[(2S)-2-amino-2-carboxyethyl]-2,6-dioxopyrimidin-1-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[3-[(2S)-2-amino-2-carboxyethyl]-2,6-dioxopyrimidin-1-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[3-[(2S)-2-amino-2-carboxyethyl]-2,6-dioxopyrimidin-1-yl]methyl]benzoic acid is N[C@@H](Cn1ccc(=O)n(Cc2cccc(C(=O)O)c2)c1=O)C(=O)O.
What is the InChIKey of 3-[[3-[(2S)-2-amino-2-carboxyethyl]-2,6-dioxopyrimidin-1-yl]methyl]benzoic acid?
The InChIKey is TVPKTCDALIWYRU-NSHDSACASA-N. The full InChI is InChI=1S/C15H15N3O6/c16-11(14(22)23)8-17-5-4-12(19)18(15(17)24)7-9-2-1-3-10(6-9)13(20)21/h1-6,11H,7-8,16H2,(H,20,21)(H,22,23)/t11-/m0/s1.
What are the key properties of 3-[[3-[(2S)-2-amino-2-carboxyethyl]-2,6-dioxopyrimidin-1-yl]methyl]benzoic acid?
3-[[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 3-[[3-[(2S)-2-amino-2-carboxyethyl]-2,6-dioxopyrimidin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 11674375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).