iodomethyl (2S)-2-amino-3-methylbutanoate

C6H12INO2 — CID 141352500

IUPACiodomethyl (2S)-2-amino-3-methylbutanoate
SMILESCC(C)[C@H](N)C(=O)OCI
InChIInChI=1S/C6H12INO2/c1-4(2)5(8)6(9)10-3-7/h4-5H,3,8H2,1-2H3/t5-/m0/s1
InChIKeyMFBOLFCOHPNUMN-YFKPBYRVSA-N
MW257.07 g/mol
LogP0.91
Rot. Bonds3

About iodomethyl (2S)-2-amino-3-methylbutanoate

iodomethyl (2S)-2-amino-3-methylbutanoate (PubChem CID 141352500) has the molecular formula C6H12INO2 and a molecular weight of 257.07 g/mol. Its IUPAC name is iodomethyl (2S)-2-amino-3-methylbutanoate.

Molecular Properties

Compound Nameiodomethyl (2S)-2-amino-3-methylbutanoate
PubChem CID141352500
Molecular FormulaC6H12INO2
Molecular Weight257.07 g/mol
Exact Mass256.99
IUPAC Nameiodomethyl (2S)-2-amino-3-methylbutanoate
SMILESCC(C)[C@H](N)C(=O)OCI
InChIInChI=1S/C6H12INO2/c1-4(2)5(8)6(9)10-3-7/h4-5H,3,8H2,1-2H3/t5-/m0/s1
InChIKeyMFBOLFCOHPNUMN-YFKPBYRVSA-N
XLogP0.91
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.07
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-iodopropyl (2R)-2-amino-3-methylbutanoate
CID 90070653
iodo 2-amino-3-methylbutanoate
CID 76549706
2-methylpropanoyloxymethyl 2-amino-3-methylbutanoate
CID 156731483
amino (2R)-2-amino-3-methylbutanoate
CID 135308017
1-iodoethyl 2-amino-3-methylbutanoate
CID 122533786
methyl 2-amino-3-methylbutanoate chloride
CID 3083912
1-hydroxyethyl 2-amino-3-methylbutanoate
CID 87071351
2-ethoxyethyl 2-amino-3-methylbutanoate
CID 61276999
pentyl (2S)-2-amino-3-methylbutanoate
CID 61302518
2-(methylamino)ethyl 2-amino-3-methylbutanoate
CID 72523693
5-hydroxypentyl (2R)-2-amino-3-methylbutanoate
CID 87078511
dodecyl 2-amino-3-methylbutanoate
CID 6453804

Frequently Asked Questions

What is the IUPAC name of iodomethyl (2S)-2-amino-3-methylbutanoate?
The IUPAC name of iodomethyl (2S)-2-amino-3-methylbutanoate (CID 141352500) is iodomethyl (2S)-2-amino-3-methylbutanoate.
What is the SMILES notation for iodomethyl (2S)-2-amino-3-methylbutanoate?
The canonical SMILES for iodomethyl (2S)-2-amino-3-methylbutanoate is CC(C)[C@H](N)C(=O)OCI.
What is the InChIKey of iodomethyl (2S)-2-amino-3-methylbutanoate?
The InChIKey is MFBOLFCOHPNUMN-YFKPBYRVSA-N. The full InChI is InChI=1S/C6H12INO2/c1-4(2)5(8)6(9)10-3-7/h4-5H,3,8H2,1-2H3/t5-/m0/s1.
What are the key properties of iodomethyl (2S)-2-amino-3-methylbutanoate?
iodomethyl (2S)-2-amino-3-methylbutanoate has a molecular weight of 257.07 g/mol, XLogP of 0.91, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for iodomethyl (2S)-2-amino-3-methylbutanoate is sourced from PubChem (CID 141352500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).