methyl (4S)-5-iodo-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate

C11H20INO4 — CID 11810435

IUPACmethyl (4S)-5-iodo-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
SMILESCOC(=O)CC[C@@H](CI)NC(=O)OC(C)(C)C
InChIInChI=1S/C11H20INO4/c1-11(2,3)17-10(15)13-8(7-12)5-6-9(14)16-4/h8H,5-7H2,1-4H3,(H,13,15)/t8-/m0/s1
InChIKeyMOOCRBBBZOJDLX-QMMMGPOBSA-N
MW357.19 g/mol
LogP2.27
Rot. Bonds5

About methyl (4S)-5-iodo-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate

methyl (4S)-5-iodo-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate (PubChem CID 11810435) has the molecular formula C11H20INO4 and a molecular weight of 357.19 g/mol. Its IUPAC name is methyl (4S)-5-iodo-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate.

Molecular Properties

Compound Namemethyl (4S)-5-iodo-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
PubChem CID11810435
Molecular FormulaC11H20INO4
Molecular Weight357.19 g/mol
Exact Mass357.04
IUPAC Namemethyl (4S)-5-iodo-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
SMILESCOC(=O)CC[C@@H](CI)NC(=O)OC(C)(C)C
InChIInChI=1S/C11H20INO4/c1-11(2,3)17-10(15)13-8(7-12)5-6-9(14)16-4/h8H,5-7H2,1-4H3,(H,13,15)/t8-/m0/s1
InChIKeyMOOCRBBBZOJDLX-QMMMGPOBSA-N
XLogP2.27
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.19
LogP ≤ 52.27
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 methyl (4S)-5-iodo-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (4S)-5-iodo-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
The IUPAC name of methyl (4S)-5-iodo-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate (CID 11810435) is methyl (4S)-5-iodo-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate.
What is the SMILES notation for methyl (4S)-5-iodo-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
The canonical SMILES for methyl (4S)-5-iodo-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate is COC(=O)CC[C@@H](CI)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (4S)-5-iodo-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
The InChIKey is MOOCRBBBZOJDLX-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H20INO4/c1-11(2,3)17-10(15)13-8(7-12)5-6-9(14)16-4/h8H,5-7H2,1-4H3,(H,13,15)/t8-/m0/s1.
What are the key properties of methyl (4S)-5-iodo-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
methyl (4S)-5-iodo-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate has a molecular weight of 357.19 g/mol, XLogP of 2.27, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-5-iodo-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate is sourced from PubChem (CID 11810435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).