dimethyl (2S,4S)-2-(6-iodohexyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate

C18H32INO6 — CID 58185184

IUPACdimethyl (2S,4S)-2-(6-iodohexyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
SMILESCOC(=O)[C@@H](CCCCCCI)C[C@H](NC(=O)OC(C)(C)C)C(=O)OC
InChIInChI=1S/C18H32INO6/c1-18(2,3)26-17(23)20-14(16(22)25-5)12-13(15(21)24-4)10-8-6-7-9-11-19/h13-14H,6-12H2,1-5H3,(H,20,23)/t13-,14-/m0/s1
InChIKeyQBXMJNAYROZXML-KBPBESRZSA-N
MW485.36 g/mol
LogP3.62
Rot. Bonds11

About dimethyl (2S,4S)-2-(6-iodohexyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate

dimethyl (2S,4S)-2-(6-iodohexyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate (PubChem CID 58185184) has the molecular formula C18H32INO6 and a molecular weight of 485.36 g/mol. Its IUPAC name is dimethyl (2S,4S)-2-(6-iodohexyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate.

Molecular Properties

Compound Namedimethyl (2S,4S)-2-(6-iodohexyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
PubChem CID58185184
Molecular FormulaC18H32INO6
Molecular Weight485.36 g/mol
Exact Mass485.13
IUPAC Namedimethyl (2S,4S)-2-(6-iodohexyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
SMILESCOC(=O)[C@@H](CCCCCCI)C[C@H](NC(=O)OC(C)(C)C)C(=O)OC
InChIInChI=1S/C18H32INO6/c1-18(2,3)26-17(23)20-14(16(22)25-5)12-13(15(21)24-4)10-8-6-7-9-11-19/h13-14H,6-12H2,1-5H3,(H,20,23)/t13-,14-/m0/s1
InChIKeyQBXMJNAYROZXML-KBPBESRZSA-N
XLogP3.62
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.36
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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

methyl (2S,4S)-10-fluoro-4-(1-methoxyethenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]decanoate
CID 143896158
methyl 4-iodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 14394149
ethyl 12-iodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]dodecanoate
CID 19930840
dimethyl (2S,4S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pent-3-ynylpentanedioate
CID 11473300
(2S)-6-iodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 87274670
dimethyl (2R)-2-(isocyanomethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 123400518
methyl (2S)-7-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate
CID 145364807
dimethyl (4S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-prop-2-enylpentanedioate
CID 88989959
trimethyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propane-1,1,3-tricarboxylate
CID 10806529
methyl (2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 129247710
ditert-butyl (2S,4S)-2-(3-fluoropropyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 58185188
(5R,7S)-8-[(2-methylpropan-2-yl)oxy]-5-[(2-methylpropan-2-yl)oxycarbonyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxooctanoic acid
CID 122216767

Frequently Asked Questions

What is the IUPAC name of dimethyl (2S,4S)-2-(6-iodohexyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate?
The IUPAC name of dimethyl (2S,4S)-2-(6-iodohexyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate (CID 58185184) is dimethyl (2S,4S)-2-(6-iodohexyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate.
What is the SMILES notation for dimethyl (2S,4S)-2-(6-iodohexyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate?
The canonical SMILES for dimethyl (2S,4S)-2-(6-iodohexyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate is COC(=O)[C@@H](CCCCCCI)C[C@H](NC(=O)OC(C)(C)C)C(=O)OC.
What is the InChIKey of dimethyl (2S,4S)-2-(6-iodohexyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate?
The InChIKey is QBXMJNAYROZXML-KBPBESRZSA-N. The full InChI is InChI=1S/C18H32INO6/c1-18(2,3)26-17(23)20-14(16(22)25-5)12-13(15(21)24-4)10-8-6-7-9-11-19/h13-14H,6-12H2,1-5H3,(H,20,23)/t13-,14-/m0/s1.
What are the key properties of dimethyl (2S,4S)-2-(6-iodohexyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate?
dimethyl (2S,4S)-2-(6-iodohexyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate has a molecular weight of 485.36 g/mol, XLogP of 3.62, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2S,4S)-2-(6-iodohexyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate is sourced from PubChem (CID 58185184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).