methyl 2-[(2-iodo-3-methylbenzoyl)amino]-2-methylpentanoate

C15H20INO3 — CID 47350798

IUPACmethyl 2-[(2-iodo-3-methylbenzoyl)amino]-2-methylpentanoate
SMILESCCCC(C)(NC(=O)c1cccc(C)c1I)C(=O)OC
InChIInChI=1S/C15H20INO3/c1-5-9-15(3,14(19)20-4)17-13(18)11-8-6-7-10(2)12(11)16/h6-8H,5,9H2,1-4H3,(H,17,18)
InChIKeyUNMKJTPXFJQZCK-UHFFFAOYSA-N
MW389.23 g/mol
LogP3.06
Rot. Bonds5

About methyl 2-[(2-iodo-3-methylbenzoyl)amino]-2-methylpentanoate

methyl 2-[(2-iodo-3-methylbenzoyl)amino]-2-methylpentanoate (PubChem CID 47350798) has the molecular formula C15H20INO3 and a molecular weight of 389.23 g/mol. Its IUPAC name is methyl 2-[(2-iodo-3-methylbenzoyl)amino]-2-methylpentanoate.

Molecular Properties

Compound Namemethyl 2-[(2-iodo-3-methylbenzoyl)amino]-2-methylpentanoate
PubChem CID47350798
Molecular FormulaC15H20INO3
Molecular Weight389.23 g/mol
Exact Mass389.05
IUPAC Namemethyl 2-[(2-iodo-3-methylbenzoyl)amino]-2-methylpentanoate
SMILESCCCC(C)(NC(=O)c1cccc(C)c1I)C(=O)OC
InChIInChI=1S/C15H20INO3/c1-5-9-15(3,14(19)20-4)17-13(18)11-8-6-7-10(2)12(11)16/h6-8H,5,9H2,1-4H3,(H,17,18)
InChIKeyUNMKJTPXFJQZCK-UHFFFAOYSA-N
XLogP3.06
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.23
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[(3-hydroxy-2-methylbenzoyl)amino]-2-methylpentanoate
CID 82830810
methyl (2S)-2-benzamido-2-methylpentanoate
CID 141268711
methyl 2-methyl-2-[(4-methylthiophene-3-carbonyl)amino]pentanoate
CID 79769737
methyl 2-[(4-fluoro-2-methylbenzoyl)amino]-2-methylpentanoate
CID 115745717
N-(4-hydroxy-2-methylbutan-2-yl)-2-iodo-3-methylbenzamide
CID 103944788
N-ethyl-2-iodo-3-methylbenzamide
CID 69076024
methyl 2-methyl-2-[(2-methyl-5-nitrobenzoyl)amino]pentanoate
CID 60565492
2-iodo-N-(2-methoxy-2-methylpropyl)-3-methylbenzamide
CID 103708378
methyl 2-[(2-fluoro-6-hydroxybenzoyl)amino]-2-methylpentanoate
CID 104918520
methyl 2-[(5-bromo-2-hydroxybenzoyl)amino]-2-methylpentanoate
CID 112822198
methyl 2-[(2,4-dichlorobenzoyl)amino]-2-methylpentanoate
CID 43423938
methyl 2-methyl-2-[[2-(3-methylphenyl)acetyl]amino]pentanoate
CID 62388212

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-iodo-3-methylbenzoyl)amino]-2-methylpentanoate?
The IUPAC name of methyl 2-[(2-iodo-3-methylbenzoyl)amino]-2-methylpentanoate (CID 47350798) is methyl 2-[(2-iodo-3-methylbenzoyl)amino]-2-methylpentanoate.
What is the SMILES notation for methyl 2-[(2-iodo-3-methylbenzoyl)amino]-2-methylpentanoate?
The canonical SMILES for methyl 2-[(2-iodo-3-methylbenzoyl)amino]-2-methylpentanoate is CCCC(C)(NC(=O)c1cccc(C)c1I)C(=O)OC.
What is the InChIKey of methyl 2-[(2-iodo-3-methylbenzoyl)amino]-2-methylpentanoate?
The InChIKey is UNMKJTPXFJQZCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20INO3/c1-5-9-15(3,14(19)20-4)17-13(18)11-8-6-7-10(2)12(11)16/h6-8H,5,9H2,1-4H3,(H,17,18).
What are the key properties of methyl 2-[(2-iodo-3-methylbenzoyl)amino]-2-methylpentanoate?
methyl 2-[(2-iodo-3-methylbenzoyl)amino]-2-methylpentanoate has a molecular weight of 389.23 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-iodo-3-methylbenzoyl)amino]-2-methylpentanoate is sourced from PubChem (CID 47350798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).