methyl 4-amino-2-(1-amino-1-iodoethyl)-2,4-dimethylpentanoate

C10H21IN2O2 — CID 137412560

IUPACmethyl 4-amino-2-(1-amino-1-iodoethyl)-2,4-dimethylpentanoate
SMILESCOC(=O)C(C)(CC(C)(C)N)C(C)(N)I
InChIInChI=1S/C10H21IN2O2/c1-8(2,12)6-9(3,7(14)15-5)10(4,11)13/h6,12-13H2,1-5H3
InChIKeyCBQWCMBIKFFBAA-UHFFFAOYSA-N
MW328.19 g/mol
LogP1.40
Rot. Bonds4

About methyl 4-amino-2-(1-amino-1-iodoethyl)-2,4-dimethylpentanoate

methyl 4-amino-2-(1-amino-1-iodoethyl)-2,4-dimethylpentanoate (PubChem CID 137412560) has the molecular formula C10H21IN2O2 and a molecular weight of 328.19 g/mol. Its IUPAC name is methyl 4-amino-2-(1-amino-1-iodoethyl)-2,4-dimethylpentanoate.

Molecular Properties

Compound Namemethyl 4-amino-2-(1-amino-1-iodoethyl)-2,4-dimethylpentanoate
PubChem CID137412560
Molecular FormulaC10H21IN2O2
Molecular Weight328.19 g/mol
Exact Mass328.06
IUPAC Namemethyl 4-amino-2-(1-amino-1-iodoethyl)-2,4-dimethylpentanoate
SMILESCOC(=O)C(C)(CC(C)(C)N)C(C)(N)I
InChIInChI=1S/C10H21IN2O2/c1-8(2,12)6-9(3,7(14)15-5)10(4,11)13/h6,12-13H2,1-5H3
InChIKeyCBQWCMBIKFFBAA-UHFFFAOYSA-N
XLogP1.40
TPSA78.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.19
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

methyl 2,2-diaminopropanoate;dihydrochloride
CID 142678303
dimethyl 2-iodo-2-methylpropanedioate
CID 23080719
methane;methyl 2-ethyl-2,3,3-trimethylpentanoate
CID 161314197
2-hydroxyethyl 4-amino-2-(2-aminopropan-2-yl)-2,4-dimethylpentanoate
CID 123562825
2-(3-oxobutanoyloxy)ethyl 4-amino-2-tert-butyl-2,4-dimethylpentanoate
CID 144924237
methyl 2,4-dimethyl-2-(2-methylbutan-2-yl)-4-sulfanylhexanoate
CID 90212477
methyl (2R)-2-amino-2-bromopropanoate
CID 87903437
methyl (2R)-2-amino-3-methoxy-2-methylpropanoate
CID 45086680
4-O-tert-butyl 1-O-methyl 2,2-diaminobutanedioate
CID 54473599
methyl 2-amino-2,2-dihydroxyacetate
CID 123538749
methyl 2-methyl-2-(trifluoromethyl)butanoate
CID 20742589
methyl (2R)-2,3-diamino-2-methyl-3-oxopropanoate
CID 87710360

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-2-(1-amino-1-iodoethyl)-2,4-dimethylpentanoate?
The IUPAC name of methyl 4-amino-2-(1-amino-1-iodoethyl)-2,4-dimethylpentanoate (CID 137412560) is methyl 4-amino-2-(1-amino-1-iodoethyl)-2,4-dimethylpentanoate.
What is the SMILES notation for methyl 4-amino-2-(1-amino-1-iodoethyl)-2,4-dimethylpentanoate?
The canonical SMILES for methyl 4-amino-2-(1-amino-1-iodoethyl)-2,4-dimethylpentanoate is COC(=O)C(C)(CC(C)(C)N)C(C)(N)I.
What is the InChIKey of methyl 4-amino-2-(1-amino-1-iodoethyl)-2,4-dimethylpentanoate?
The InChIKey is CBQWCMBIKFFBAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21IN2O2/c1-8(2,12)6-9(3,7(14)15-5)10(4,11)13/h6,12-13H2,1-5H3.
What are the key properties of methyl 4-amino-2-(1-amino-1-iodoethyl)-2,4-dimethylpentanoate?
methyl 4-amino-2-(1-amino-1-iodoethyl)-2,4-dimethylpentanoate has a molecular weight of 328.19 g/mol, XLogP of 1.40, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-2-(1-amino-1-iodoethyl)-2,4-dimethylpentanoate is sourced from PubChem (CID 137412560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).