methyl (2R)-2-[(2-iodoacetyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate

C14H25IN2O5 — CID 122191538

IUPACmethyl (2R)-2-[(2-iodoacetyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
SMILESCOC(=O)[C@@H](CCCCNC(=O)OC(C)(C)C)NC(=O)CI
InChIInChI=1S/C14H25IN2O5/c1-14(2,3)22-13(20)16-8-6-5-7-10(12(19)21-4)17-11(18)9-15/h10H,5-9H2,1-4H3,(H,16,20)(H,17,18)/t10-/m1/s1
InChIKeyQSXGOSYHJJQGOA-SNVBAGLBSA-N
MW428.27 g/mol
LogP1.77
Rot. Bonds8

About methyl (2R)-2-[(2-iodoacetyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate

methyl (2R)-2-[(2-iodoacetyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate (PubChem CID 122191538) has the molecular formula C14H25IN2O5 and a molecular weight of 428.27 g/mol. Its IUPAC name is methyl (2R)-2-[(2-iodoacetyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[(2-iodoacetyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
PubChem CID122191538
Molecular FormulaC14H25IN2O5
Molecular Weight428.27 g/mol
Exact Mass428.08
IUPAC Namemethyl (2R)-2-[(2-iodoacetyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
SMILESCOC(=O)[C@@H](CCCCNC(=O)OC(C)(C)C)NC(=O)CI
InChIInChI=1S/C14H25IN2O5/c1-14(2,3)22-13(20)16-8-6-5-7-10(12(19)21-4)17-11(18)9-15/h10H,5-9H2,1-4H3,(H,16,20)(H,17,18)/t10-/m1/s1
InChIKeyQSXGOSYHJJQGOA-SNVBAGLBSA-N
XLogP1.77
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.27
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N2-[(1,1-dimethylethoxy)carbonyl]-L-lysine
CID 100148
N~2~-(tert-butoxycarbonyl)-N~6~-formyllysine
CID 100095
N-Acetyl-L-lysine methyl ester
CID 2724394
epsilon-tert-Butyloxycarbonyl-lysine
CID 2733284
Boc-D-Lys-OH
CID 7018770
Methyl (2S)-6-amino-2-(((tert-butoxy)carbonyl)amino)hexanoate hydrochloride
CID 18728485
L-Norleucine, N-acetyl-, methyl ester
CID 15610118
N(alpha)-acetylglycyllysyl methyl ester
CID 93061
L-Lysine, N2-acetyl-, methyl ester, hydrochloride (1:1)
CID 2724393
N-epsilon-t-Butyloxycarbonyl-L-lysine t-butyl ester hydrochloride
CID 13819885
L-Lysine, N2-[(1,1-dimethylethoxy)carbonyl]-N6-(1-methylethyl)-
CID 14840637
Methyl 2-{[(tert-butoxy)carbonyl]amino}-3-(piperidin-4-yl)propanoate
CID 69762135

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[(2-iodoacetyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
The IUPAC name of methyl (2R)-2-[(2-iodoacetyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate (CID 122191538) is methyl (2R)-2-[(2-iodoacetyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate.
What is the SMILES notation for methyl (2R)-2-[(2-iodoacetyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
The canonical SMILES for methyl (2R)-2-[(2-iodoacetyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate is COC(=O)[C@@H](CCCCNC(=O)OC(C)(C)C)NC(=O)CI.
What is the InChIKey of methyl (2R)-2-[(2-iodoacetyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
The InChIKey is QSXGOSYHJJQGOA-SNVBAGLBSA-N. The full InChI is InChI=1S/C14H25IN2O5/c1-14(2,3)22-13(20)16-8-6-5-7-10(12(19)21-4)17-11(18)9-15/h10H,5-9H2,1-4H3,(H,16,20)(H,17,18)/t10-/m1/s1.
What are the key properties of methyl (2R)-2-[(2-iodoacetyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
methyl (2R)-2-[(2-iodoacetyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate has a molecular weight of 428.27 g/mol, XLogP of 1.77, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[(2-iodoacetyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate is sourced from PubChem (CID 122191538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).