tert-butyl (2S)-2,6-diamino-10-(4-iodophenyl)-7-oxodecanoate

C20H31IN2O3 — CID 175997228

IUPACtert-butyl (2S)-2,6-diamino-10-(4-iodophenyl)-7-oxodecanoate
SMILESCC(C)(C)OC(=O)[C@@H](N)CCCC(N)C(=O)CCCc1ccc(I)cc1
InChIInChI=1S/C20H31IN2O3/c1-20(2,3)26-19(25)17(23)8-5-7-16(22)18(24)9-4-6-14-10-12-15(21)13-11-14/h10-13,16-17H,4-9,22-23H2,1-3H3/t16?,17-/m0/s1
InChIKeyILZGLMHXZOOUCA-DJNXLDHESA-N
MW474.38 g/mol
LogP3.35
Rot. Bonds10

About tert-butyl (2S)-2,6-diamino-10-(4-iodophenyl)-7-oxodecanoate

tert-butyl (2S)-2,6-diamino-10-(4-iodophenyl)-7-oxodecanoate (PubChem CID 175997228) has the molecular formula C20H31IN2O3 and a molecular weight of 474.38 g/mol. Its IUPAC name is tert-butyl (2S)-2,6-diamino-10-(4-iodophenyl)-7-oxodecanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2,6-diamino-10-(4-iodophenyl)-7-oxodecanoate
PubChem CID175997228
Molecular FormulaC20H31IN2O3
Molecular Weight474.38 g/mol
Exact Mass474.14
IUPAC Nametert-butyl (2S)-2,6-diamino-10-(4-iodophenyl)-7-oxodecanoate
SMILESCC(C)(C)OC(=O)[C@@H](N)CCCC(N)C(=O)CCCc1ccc(I)cc1
InChIInChI=1S/C20H31IN2O3/c1-20(2,3)26-19(25)17(23)8-5-7-16(22)18(24)9-4-6-14-10-12-15(21)13-11-14/h10-13,16-17H,4-9,22-23H2,1-3H3/t16?,17-/m0/s1
InChIKeyILZGLMHXZOOUCA-DJNXLDHESA-N
XLogP3.35
TPSA95.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.38
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-amino-4-(4-aminophenyl)butanoate
CID 129319921
methyl (2S)-2-[[(2S)-2-amino-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-6-[4-(4-iodophenyl)butanoylamino]hexanoate
CID 139557098
tert-butyl 2-methyl-3-oxo-6-phenylhexanoate
CID 139977690
tert-butyl N-[2-[4-(4-iodophenyl)butanoylamino]ethyl]carbamate
CID 177072985
(2S)-2-amino-11-(4-iodophenyl)-8-oxoundecanoic acid
CID 159354089
6-amino-2-[[2-[4-(4-iodophenyl)butanoylamino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]hexanoic acid
CID 170325268
3-[4-[3-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]phenyl]propanoic acid
CID 70088992
(2R)-2-amino-4-(4-iodophenyl)butanoic acid
CID 172894210
3-amino-1-methoxy-7-phenylheptan-4-one
CID 116567219
(2S)-2-amino-11-(4-iodophenyl)-8-sulfanylideneundecanoic acid
CID 159354090
(2S)-4-(4-iodophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 172894211
1-(4-iodophenyl)-6,6-dimethylheptan-4-one
CID 164972566

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2,6-diamino-10-(4-iodophenyl)-7-oxodecanoate?
The IUPAC name of tert-butyl (2S)-2,6-diamino-10-(4-iodophenyl)-7-oxodecanoate (CID 175997228) is tert-butyl (2S)-2,6-diamino-10-(4-iodophenyl)-7-oxodecanoate.
What is the SMILES notation for tert-butyl (2S)-2,6-diamino-10-(4-iodophenyl)-7-oxodecanoate?
The canonical SMILES for tert-butyl (2S)-2,6-diamino-10-(4-iodophenyl)-7-oxodecanoate is CC(C)(C)OC(=O)[C@@H](N)CCCC(N)C(=O)CCCc1ccc(I)cc1.
What is the InChIKey of tert-butyl (2S)-2,6-diamino-10-(4-iodophenyl)-7-oxodecanoate?
The InChIKey is ILZGLMHXZOOUCA-DJNXLDHESA-N. The full InChI is InChI=1S/C20H31IN2O3/c1-20(2,3)26-19(25)17(23)8-5-7-16(22)18(24)9-4-6-14-10-12-15(21)13-11-14/h10-13,16-17H,4-9,22-23H2,1-3H3/t16?,17-/m0/s1.
What are the key properties of tert-butyl (2S)-2,6-diamino-10-(4-iodophenyl)-7-oxodecanoate?
tert-butyl (2S)-2,6-diamino-10-(4-iodophenyl)-7-oxodecanoate has a molecular weight of 474.38 g/mol, XLogP of 3.35, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2,6-diamino-10-(4-iodophenyl)-7-oxodecanoate is sourced from PubChem (CID 175997228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).