4-[[3-[(2S)-2-amino-2-carboxyethyl]-5-iodo-2,6-dioxopyrimidin-1-yl]methyl]benzoic acid

C15H14IN3O6 — CID 6604913

IUPAC4-[[3-[(2S)-2-amino-2-carboxyethyl]-5-iodo-2,6-dioxopyrimidin-1-yl]methyl]benzoic acid
SMILESN[C@@H](Cn1cc(I)c(=O)n(Cc2ccc(C(=O)O)cc2)c1=O)C(=O)O
InChIInChI=1S/C15H14IN3O6/c16-10-6-18(7-11(17)14(23)24)15(25)19(12(10)20)5-8-1-3-9(4-2-8)13(21)22/h1-4,6,11H,5,7,17H2,(H,21,22)(H,23,24)/t11-/m0/s1
InChIKeyJHSYCOCOIYSZGI-NSHDSACASA-N
MW459.20 g/mol
LogP-0.23
Rot. Bonds6

About 4-[[3-[(2S)-2-amino-2-carboxyethyl]-5-iodo-2,6-dioxopyrimidin-1-yl]methyl]benzoic acid

4-[[3-[(2S)-2-amino-2-carboxyethyl]-5-iodo-2,6-dioxopyrimidin-1-yl]methyl]benzoic acid (PubChem CID 6604913) has the molecular formula C15H14IN3O6 and a molecular weight of 459.20 g/mol. Its IUPAC name is 4-[[3-[(2S)-2-amino-2-carboxyethyl]-5-iodo-2,6-dioxopyrimidin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[3-[(2S)-2-amino-2-carboxyethyl]-5-iodo-2,6-dioxopyrimidin-1-yl]methyl]benzoic acid
PubChem CID6604913
Molecular FormulaC15H14IN3O6
Molecular Weight459.20 g/mol
Exact Mass458.99
IUPAC Name4-[[3-[(2S)-2-amino-2-carboxyethyl]-5-iodo-2,6-dioxopyrimidin-1-yl]methyl]benzoic acid
SMILESN[C@@H](Cn1cc(I)c(=O)n(Cc2ccc(C(=O)O)cc2)c1=O)C(=O)O
InChIInChI=1S/C15H14IN3O6/c16-10-6-18(7-11(17)14(23)24)15(25)19(12(10)20)5-8-1-3-9(4-2-8)13(21)22/h1-4,6,11H,5,7,17H2,(H,21,22)(H,23,24)/t11-/m0/s1
InChIKeyJHSYCOCOIYSZGI-NSHDSACASA-N
XLogP-0.23
TPSA144.62 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.20
LogP ≤ 5-0.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-[(2S)-2-amino-2-carboxyethyl]-5-iodo-2,6-dioxopyrimidin-1-yl]methyl]benzoic acid?
The IUPAC name of 4-[[3-[(2S)-2-amino-2-carboxyethyl]-5-iodo-2,6-dioxopyrimidin-1-yl]methyl]benzoic acid (CID 6604913) is 4-[[3-[(2S)-2-amino-2-carboxyethyl]-5-iodo-2,6-dioxopyrimidin-1-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[3-[(2S)-2-amino-2-carboxyethyl]-5-iodo-2,6-dioxopyrimidin-1-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[3-[(2S)-2-amino-2-carboxyethyl]-5-iodo-2,6-dioxopyrimidin-1-yl]methyl]benzoic acid is N[C@@H](Cn1cc(I)c(=O)n(Cc2ccc(C(=O)O)cc2)c1=O)C(=O)O.
What is the InChIKey of 4-[[3-[(2S)-2-amino-2-carboxyethyl]-5-iodo-2,6-dioxopyrimidin-1-yl]methyl]benzoic acid?
The InChIKey is JHSYCOCOIYSZGI-NSHDSACASA-N. The full InChI is InChI=1S/C15H14IN3O6/c16-10-6-18(7-11(17)14(23)24)15(25)19(12(10)20)5-8-1-3-9(4-2-8)13(21)22/h1-4,6,11H,5,7,17H2,(H,21,22)(H,23,24)/t11-/m0/s1.
What are the key properties of 4-[[3-[(2S)-2-amino-2-carboxyethyl]-5-iodo-2,6-dioxopyrimidin-1-yl]methyl]benzoic acid?
4-[[3-[(2S)-2-amino-2-carboxyethyl]-5-iodo-2,6-dioxopyrimidin-1-yl]methyl]benzoic acid has a molecular weight of 459.20 g/mol, XLogP of -0.23, 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]-5-iodo-2,6-dioxopyrimidin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 6604913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).