(2R)-2-[(6-iodoquinazolin-4-yl)amino]-3-methylbutanoic acid

C13H14IN3O2 — CID 122050838

IUPAC(2R)-2-[(6-iodoquinazolin-4-yl)amino]-3-methylbutanoic acid
SMILESCC(C)[C@@H](Nc1ncnc2ccc(I)cc12)C(=O)O
InChIInChI=1S/C13H14IN3O2/c1-7(2)11(13(18)19)17-12-9-5-8(14)3-4-10(9)15-6-16-12/h3-7,11H,1-2H3,(H,18,19)(H,15,16,17)/t11-/m1/s1
InChIKeyMFLPFXSCCWJEPL-LLVKDONJSA-N
MW371.18 g/mol
LogP2.76
Rot. Bonds4

About (2R)-2-[(6-iodoquinazolin-4-yl)amino]-3-methylbutanoic acid

(2R)-2-[(6-iodoquinazolin-4-yl)amino]-3-methylbutanoic acid (PubChem CID 122050838) has the molecular formula C13H14IN3O2 and a molecular weight of 371.18 g/mol. Its IUPAC name is (2R)-2-[(6-iodoquinazolin-4-yl)amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[(6-iodoquinazolin-4-yl)amino]-3-methylbutanoic acid
PubChem CID122050838
Molecular FormulaC13H14IN3O2
Molecular Weight371.18 g/mol
Exact Mass371.01
IUPAC Name(2R)-2-[(6-iodoquinazolin-4-yl)amino]-3-methylbutanoic acid
SMILESCC(C)[C@@H](Nc1ncnc2ccc(I)cc12)C(=O)O
InChIInChI=1S/C13H14IN3O2/c1-7(2)11(13(18)19)17-12-9-5-8(14)3-4-10(9)15-6-16-12/h3-7,11H,1-2H3,(H,18,19)(H,15,16,17)/t11-/m1/s1
InChIKeyMFLPFXSCCWJEPL-LLVKDONJSA-N
XLogP2.76
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.18
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(6-iodoquinazolin-4-yl)amino]-3-methylbutanoic acid?
The IUPAC name of (2R)-2-[(6-iodoquinazolin-4-yl)amino]-3-methylbutanoic acid (CID 122050838) is (2R)-2-[(6-iodoquinazolin-4-yl)amino]-3-methylbutanoic acid.
What is the SMILES notation for (2R)-2-[(6-iodoquinazolin-4-yl)amino]-3-methylbutanoic acid?
The canonical SMILES for (2R)-2-[(6-iodoquinazolin-4-yl)amino]-3-methylbutanoic acid is CC(C)[C@@H](Nc1ncnc2ccc(I)cc12)C(=O)O.
What is the InChIKey of (2R)-2-[(6-iodoquinazolin-4-yl)amino]-3-methylbutanoic acid?
The InChIKey is MFLPFXSCCWJEPL-LLVKDONJSA-N. The full InChI is InChI=1S/C13H14IN3O2/c1-7(2)11(13(18)19)17-12-9-5-8(14)3-4-10(9)15-6-16-12/h3-7,11H,1-2H3,(H,18,19)(H,15,16,17)/t11-/m1/s1.
What are the key properties of (2R)-2-[(6-iodoquinazolin-4-yl)amino]-3-methylbutanoic acid?
(2R)-2-[(6-iodoquinazolin-4-yl)amino]-3-methylbutanoic acid has a molecular weight of 371.18 g/mol, XLogP of 2.76, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(6-iodoquinazolin-4-yl)amino]-3-methylbutanoic acid is sourced from PubChem (CID 122050838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).