(2R)-2-[(3-iodo-2-methylbenzoyl)amino]-3-methylbutanoic acid

C13H16INO3 — CID 119369297

IUPAC(2R)-2-[(3-iodo-2-methylbenzoyl)amino]-3-methylbutanoic acid
SMILESCc1c(I)cccc1C(=O)N[C@@H](C(=O)O)C(C)C
InChIInChI=1S/C13H16INO3/c1-7(2)11(13(17)18)15-12(16)9-5-4-6-10(14)8(9)3/h4-7,11H,1-3H3,(H,15,16)(H,17,18)/t11-/m1/s1
InChIKeyPJODYZMKZBUJHE-LLVKDONJSA-N
MW361.18 g/mol
LogP2.44
Rot. Bonds4

About (2R)-2-[(3-iodo-2-methylbenzoyl)amino]-3-methylbutanoic acid

(2R)-2-[(3-iodo-2-methylbenzoyl)amino]-3-methylbutanoic acid (PubChem CID 119369297) has the molecular formula C13H16INO3 and a molecular weight of 361.18 g/mol. Its IUPAC name is (2R)-2-[(3-iodo-2-methylbenzoyl)amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[(3-iodo-2-methylbenzoyl)amino]-3-methylbutanoic acid
PubChem CID119369297
Molecular FormulaC13H16INO3
Molecular Weight361.18 g/mol
Exact Mass361.02
IUPAC Name(2R)-2-[(3-iodo-2-methylbenzoyl)amino]-3-methylbutanoic acid
SMILESCc1c(I)cccc1C(=O)N[C@@H](C(=O)O)C(C)C
InChIInChI=1S/C13H16INO3/c1-7(2)11(13(17)18)15-12(16)9-5-4-6-10(14)8(9)3/h4-7,11H,1-3H3,(H,15,16)(H,17,18)/t11-/m1/s1
InChIKeyPJODYZMKZBUJHE-LLVKDONJSA-N
XLogP2.44
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.18
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-[(3-iodo-2-methylbenzoyl)amino]-3-methylbutanoic acid?
The IUPAC name of (2R)-2-[(3-iodo-2-methylbenzoyl)amino]-3-methylbutanoic acid (CID 119369297) is (2R)-2-[(3-iodo-2-methylbenzoyl)amino]-3-methylbutanoic acid.
What is the SMILES notation for (2R)-2-[(3-iodo-2-methylbenzoyl)amino]-3-methylbutanoic acid?
The canonical SMILES for (2R)-2-[(3-iodo-2-methylbenzoyl)amino]-3-methylbutanoic acid is Cc1c(I)cccc1C(=O)N[C@@H](C(=O)O)C(C)C.
What is the InChIKey of (2R)-2-[(3-iodo-2-methylbenzoyl)amino]-3-methylbutanoic acid?
The InChIKey is PJODYZMKZBUJHE-LLVKDONJSA-N. The full InChI is InChI=1S/C13H16INO3/c1-7(2)11(13(17)18)15-12(16)9-5-4-6-10(14)8(9)3/h4-7,11H,1-3H3,(H,15,16)(H,17,18)/t11-/m1/s1.
What are the key properties of (2R)-2-[(3-iodo-2-methylbenzoyl)amino]-3-methylbutanoic acid?
(2R)-2-[(3-iodo-2-methylbenzoyl)amino]-3-methylbutanoic acid has a molecular weight of 361.18 g/mol, XLogP of 2.44, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3-iodo-2-methylbenzoyl)amino]-3-methylbutanoic acid is sourced from PubChem (CID 119369297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).