tert-butyl (3S)-4-iodo-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

C13H24INO4 — CID 86222841

IUPACtert-butyl (3S)-4-iodo-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCC(C)(C)OC(=O)C[C@@H](CI)NC(=O)OC(C)(C)C
InChIInChI=1S/C13H24INO4/c1-12(2,3)18-10(16)7-9(8-14)15-11(17)19-13(4,5)6/h9H,7-8H2,1-6H3,(H,15,17)/t9-/m0/s1
InChIKeyFHEMZYHXWAKDML-VIFPVBQESA-N
MW385.24 g/mol
LogP3.05
Rot. Bonds4

About tert-butyl (3S)-4-iodo-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

tert-butyl (3S)-4-iodo-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (PubChem CID 86222841) has the molecular formula C13H24INO4 and a molecular weight of 385.24 g/mol. Its IUPAC name is tert-butyl (3S)-4-iodo-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

Molecular Properties

Compound Nametert-butyl (3S)-4-iodo-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
PubChem CID86222841
Molecular FormulaC13H24INO4
Molecular Weight385.24 g/mol
Exact Mass385.08
IUPAC Nametert-butyl (3S)-4-iodo-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCC(C)(C)OC(=O)C[C@@H](CI)NC(=O)OC(C)(C)C
InChIInChI=1S/C13H24INO4/c1-12(2,3)18-10(16)7-9(8-14)15-11(17)19-13(4,5)6/h9H,7-8H2,1-6H3,(H,15,17)/t9-/m0/s1
InChIKeyFHEMZYHXWAKDML-VIFPVBQESA-N
XLogP3.05
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.24
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl (3S)-4-iodo-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate with MolForge

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Related Compounds

(3S)-3-(((tert-butoxy)carbonyl)amino)butanoic acid
CID 5706671
3-(((Tert-butoxy)carbonyl)amino)butanoic acid
CID 3666467
(R)-3-((tert-butoxycarbonyl)amino)butanoic acid
CID 2761507
tert-butyl (3S)-3-{[(tert-butoxy)carbonyl]amino}-3-cyanopropanoate
CID 86688754
tert-butyl (3R)-3-(((tert-butoxy)carbonyl)amino)-4-iodobutanoate
CID 87557209
methyl (2S,3S)-2-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 101548672
methyl (2S,3S)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 100957174
methyl (2R,3S)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 101069968
(3S)-Methyl 3-(tert-butoxycarbonylamino)-4-iodobutanoate
CID 10991512
Methyl (S)-3-Boc-aminobutyrate
CID 11218213
Methyl (R)-N-Boc-3-aminobutyrate
CID 11458612
Ethyl 3-(((1,1-dimethylethoxy)carbonyl)amino)butanoate
CID 22406406

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-4-iodo-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The IUPAC name of tert-butyl (3S)-4-iodo-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (CID 86222841) is tert-butyl (3S)-4-iodo-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.
What is the SMILES notation for tert-butyl (3S)-4-iodo-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The canonical SMILES for tert-butyl (3S)-4-iodo-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is CC(C)(C)OC(=O)C[C@@H](CI)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (3S)-4-iodo-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The InChIKey is FHEMZYHXWAKDML-VIFPVBQESA-N. The full InChI is InChI=1S/C13H24INO4/c1-12(2,3)18-10(16)7-9(8-14)15-11(17)19-13(4,5)6/h9H,7-8H2,1-6H3,(H,15,17)/t9-/m0/s1.
What are the key properties of tert-butyl (3S)-4-iodo-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
tert-butyl (3S)-4-iodo-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate has a molecular weight of 385.24 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-4-iodo-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is sourced from PubChem (CID 86222841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).