methyl (2S)-2-[(5-iodofuran-2-yl)methylamino]-3-methylbutanoate

C11H16INO3 — CID 43776105

IUPACmethyl (2S)-2-[(5-iodofuran-2-yl)methylamino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NCc1ccc(I)o1)C(C)C
InChIInChI=1S/C11H16INO3/c1-7(2)10(11(14)15-3)13-6-8-4-5-9(12)16-8/h4-5,7,10,13H,6H2,1-3H3/t10-/m0/s1
InChIKeyOLCCFHMEQMMULO-JTQLQIEISA-N
MW337.16 g/mol
LogP2.17
Rot. Bonds5

About methyl (2S)-2-[(5-iodofuran-2-yl)methylamino]-3-methylbutanoate

methyl (2S)-2-[(5-iodofuran-2-yl)methylamino]-3-methylbutanoate (PubChem CID 43776105) has the molecular formula C11H16INO3 and a molecular weight of 337.16 g/mol. Its IUPAC name is methyl (2S)-2-[(5-iodofuran-2-yl)methylamino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(5-iodofuran-2-yl)methylamino]-3-methylbutanoate
PubChem CID43776105
Molecular FormulaC11H16INO3
Molecular Weight337.16 g/mol
Exact Mass337.02
IUPAC Namemethyl (2S)-2-[(5-iodofuran-2-yl)methylamino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NCc1ccc(I)o1)C(C)C
InChIInChI=1S/C11H16INO3/c1-7(2)10(11(14)15-3)13-6-8-4-5-9(12)16-8/h4-5,7,10,13H,6H2,1-3H3/t10-/m0/s1
InChIKeyOLCCFHMEQMMULO-JTQLQIEISA-N
XLogP2.17
TPSA51.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.16
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-2-[(5-iodofuran-2-yl)methylamino]propanoate
CID 43786733
methyl 3-methyl-2-[[5-(2-methylcyclopropyl)furan-2-yl]methylamino]butanoate
CID 54917626
N-[(5-iodofuran-2-yl)methyl]-1-methoxy-3-methylbutan-2-amine
CID 65047799
methyl (2R,3R)-3-hydroxy-2-[(5-methylfuran-2-yl)methylamino]butanoate
CID 99793360
methyl 3-methyl-2-[(5-methylfuran-2-yl)methylamino]pentanoate
CID 43732325
2-[[5-(hydroxymethyl)furan-2-yl]methylamino]-3-methylbutanamide
CID 103699286
methyl (2S)-2-(benzylamino)-3-methylbutanoate;hydrochloride
CID 56777091
methyl 2-[(7-methoxy-1-benzofuran-2-yl)methylamino]-3-methylbutanoate
CID 60781620
methyl 2-[(5-ethylthiophen-2-yl)methylamino]-3-methylbutanoate
CID 43452285
methyl 2-[(5-bromothiophen-2-yl)methylamino]-3-methylbutanoate
CID 22966542
methyl (2S)-2-[(4-tert-butylphenyl)methylamino]-3-methylbutanoate
CID 43386442
methyl 2-[(3-bromofuran-2-yl)methylamino]-3-methylbutanoate
CID 103275052

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(5-iodofuran-2-yl)methylamino]-3-methylbutanoate?
The IUPAC name of methyl (2S)-2-[(5-iodofuran-2-yl)methylamino]-3-methylbutanoate (CID 43776105) is methyl (2S)-2-[(5-iodofuran-2-yl)methylamino]-3-methylbutanoate.
What is the SMILES notation for methyl (2S)-2-[(5-iodofuran-2-yl)methylamino]-3-methylbutanoate?
The canonical SMILES for methyl (2S)-2-[(5-iodofuran-2-yl)methylamino]-3-methylbutanoate is COC(=O)[C@@H](NCc1ccc(I)o1)C(C)C.
What is the InChIKey of methyl (2S)-2-[(5-iodofuran-2-yl)methylamino]-3-methylbutanoate?
The InChIKey is OLCCFHMEQMMULO-JTQLQIEISA-N. The full InChI is InChI=1S/C11H16INO3/c1-7(2)10(11(14)15-3)13-6-8-4-5-9(12)16-8/h4-5,7,10,13H,6H2,1-3H3/t10-/m0/s1.
What are the key properties of methyl (2S)-2-[(5-iodofuran-2-yl)methylamino]-3-methylbutanoate?
methyl (2S)-2-[(5-iodofuran-2-yl)methylamino]-3-methylbutanoate has a molecular weight of 337.16 g/mol, XLogP of 2.17, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(5-iodofuran-2-yl)methylamino]-3-methylbutanoate is sourced from PubChem (CID 43776105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).