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

C10H12IN3O6 — CID 10363391

IUPAC(2S)-2-amino-3-[3-(2-carboxyethyl)-5-iodo-2,4-dioxopyrimidin-1-yl]propanoic acid
SMILESN[C@@H](Cn1cc(I)c(=O)n(CCC(=O)O)c1=O)C(=O)O
InChIInChI=1S/C10H12IN3O6/c11-5-3-13(4-6(12)9(18)19)10(20)14(8(5)17)2-1-7(15)16/h3,6H,1-2,4,12H2,(H,15,16)(H,18,19)/t6-/m0/s1
InChIKeyOWMYNVCVHYQNTO-LURJTMIESA-N
MW397.13 g/mol
LogP-1.50
Rot. Bonds6

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

(2S)-2-amino-3-[3-(2-carboxyethyl)-5-iodo-2,4-dioxopyrimidin-1-yl]propanoic acid (PubChem CID 10363391) has the molecular formula C10H12IN3O6 and a molecular weight of 397.13 g/mol. Its IUPAC name is (2S)-2-amino-3-[3-(2-carboxyethyl)-5-iodo-2,4-dioxopyrimidin-1-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[3-(2-carboxyethyl)-5-iodo-2,4-dioxopyrimidin-1-yl]propanoic acid
PubChem CID10363391
Molecular FormulaC10H12IN3O6
Molecular Weight397.13 g/mol
Exact Mass396.98
IUPAC Name(2S)-2-amino-3-[3-(2-carboxyethyl)-5-iodo-2,4-dioxopyrimidin-1-yl]propanoic acid
SMILESN[C@@H](Cn1cc(I)c(=O)n(CCC(=O)O)c1=O)C(=O)O
InChIInChI=1S/C10H12IN3O6/c11-5-3-13(4-6(12)9(18)19)10(20)14(8(5)17)2-1-7(15)16/h3,6H,1-2,4,12H2,(H,15,16)(H,18,19)/t6-/m0/s1
InChIKeyOWMYNVCVHYQNTO-LURJTMIESA-N
XLogP-1.50
TPSA144.62 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.13
LogP ≤ 5-1.50
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 (2S)-2-amino-3-[3-(2-carboxyethyl)-5-iodo-2,4-dioxopyrimidin-1-yl]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[3-(2-carboxyethyl)-5-iodo-2,4-dioxopyrimidin-1-yl]propanoic acid (CID 10363391) is (2S)-2-amino-3-[3-(2-carboxyethyl)-5-iodo-2,4-dioxopyrimidin-1-yl]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[3-(2-carboxyethyl)-5-iodo-2,4-dioxopyrimidin-1-yl]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[3-(2-carboxyethyl)-5-iodo-2,4-dioxopyrimidin-1-yl]propanoic acid is N[C@@H](Cn1cc(I)c(=O)n(CCC(=O)O)c1=O)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-[3-(2-carboxyethyl)-5-iodo-2,4-dioxopyrimidin-1-yl]propanoic acid?
The InChIKey is OWMYNVCVHYQNTO-LURJTMIESA-N. The full InChI is InChI=1S/C10H12IN3O6/c11-5-3-13(4-6(12)9(18)19)10(20)14(8(5)17)2-1-7(15)16/h3,6H,1-2,4,12H2,(H,15,16)(H,18,19)/t6-/m0/s1.
What are the key properties of (2S)-2-amino-3-[3-(2-carboxyethyl)-5-iodo-2,4-dioxopyrimidin-1-yl]propanoic acid?
(2S)-2-amino-3-[3-(2-carboxyethyl)-5-iodo-2,4-dioxopyrimidin-1-yl]propanoic acid has a molecular weight of 397.13 g/mol, XLogP of -1.50, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[3-(2-carboxyethyl)-5-iodo-2,4-dioxopyrimidin-1-yl]propanoic acid is sourced from PubChem (CID 10363391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).