methyl 3-[[(2S)-1-hydroxy-4-methylpentan-2-yl]-(3-iodooxy-3-oxopropyl)amino]propanoate

C13H24INO5 — CID 90208830

IUPACmethyl 3-[[(2S)-1-hydroxy-4-methylpentan-2-yl]-(3-iodooxy-3-oxopropyl)amino]propanoate
SMILESCOC(=O)CCN(CCC(=O)OI)[C@H](CO)CC(C)C
InChIInChI=1S/C13H24INO5/c1-10(2)8-11(9-16)15(6-4-12(17)19-3)7-5-13(18)20-14/h10-11,16H,4-9H2,1-3H3/t11-/m0/s1
InChIKeyZKMCPHBOMDBGIJ-NSHDSACASA-N
MW401.24 g/mol
LogP1.54
Rot. Bonds10

About methyl 3-[[(2S)-1-hydroxy-4-methylpentan-2-yl]-(3-iodooxy-3-oxopropyl)amino]propanoate

methyl 3-[[(2S)-1-hydroxy-4-methylpentan-2-yl]-(3-iodooxy-3-oxopropyl)amino]propanoate (PubChem CID 90208830) has the molecular formula C13H24INO5 and a molecular weight of 401.24 g/mol. Its IUPAC name is methyl 3-[[(2S)-1-hydroxy-4-methylpentan-2-yl]-(3-iodooxy-3-oxopropyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[(2S)-1-hydroxy-4-methylpentan-2-yl]-(3-iodooxy-3-oxopropyl)amino]propanoate
PubChem CID90208830
Molecular FormulaC13H24INO5
Molecular Weight401.24 g/mol
Exact Mass401.07
IUPAC Namemethyl 3-[[(2S)-1-hydroxy-4-methylpentan-2-yl]-(3-iodooxy-3-oxopropyl)amino]propanoate
SMILESCOC(=O)CCN(CCC(=O)OI)[C@H](CO)CC(C)C
InChIInChI=1S/C13H24INO5/c1-10(2)8-11(9-16)15(6-4-12(17)19-3)7-5-13(18)20-14/h10-11,16H,4-9H2,1-3H3/t11-/m0/s1
InChIKeyZKMCPHBOMDBGIJ-NSHDSACASA-N
XLogP1.54
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.24
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 3-[[(2S)-1-hydroxy-4-methylpentan-2-yl]-(3-iodooxy-3-oxopropyl)amino]propanoate with MolForge

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Related Compounds

methyl 3-[[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]-(3-methoxy-3-oxopropyl)amino]propanoate
CID 90208676
methyl 3-[ethyl-(3-methoxy-3-oxopropyl)amino]butanoate
CID 62026047
ethyl 3-[2-methoxyethyl-(3-methoxy-3-oxopropyl)amino]butanoate
CID 113330781
2-[hydroxymethyl(2-methylsulfonylethyl)amino]-4-methylpentan-1-ol
CID 174108431
methyl 3-[[1-(dimethylamino)-1-oxopropan-2-yl]-ethylamino]propanoate
CID 55208158
methyl 3-[2-chloroprop-2-enyl(propan-2-yl)amino]propanoate
CID 56790014
methyl 3-[methyl(3-methylbutanoyl)amino]propanoate
CID 61028943
methyl 3-[2-[2-[bis(3-methoxy-3-oxopropyl)amino]ethyl-(3-methoxy-3-oxopropyl)amino]ethyl-(3-methoxy-3-oxopropyl)amino]propanoate
CID 59280841
methyl (4S)-5-hydroxy-4-methylpentanoate
CID 162445793
methyl 3-[(3-methoxy-3-oxopropyl)-(5-methylhexyl)amino]propanoate
CID 159622507
methyl 3-[formyl(2-methylpropyl)amino]propanoate
CID 64992915
methyl 3-(diethylamino)-4-hydroxybutanoate
CID 105443683

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(2S)-1-hydroxy-4-methylpentan-2-yl]-(3-iodooxy-3-oxopropyl)amino]propanoate?
The IUPAC name of methyl 3-[[(2S)-1-hydroxy-4-methylpentan-2-yl]-(3-iodooxy-3-oxopropyl)amino]propanoate (CID 90208830) is methyl 3-[[(2S)-1-hydroxy-4-methylpentan-2-yl]-(3-iodooxy-3-oxopropyl)amino]propanoate.
What is the SMILES notation for methyl 3-[[(2S)-1-hydroxy-4-methylpentan-2-yl]-(3-iodooxy-3-oxopropyl)amino]propanoate?
The canonical SMILES for methyl 3-[[(2S)-1-hydroxy-4-methylpentan-2-yl]-(3-iodooxy-3-oxopropyl)amino]propanoate is COC(=O)CCN(CCC(=O)OI)[C@H](CO)CC(C)C.
What is the InChIKey of methyl 3-[[(2S)-1-hydroxy-4-methylpentan-2-yl]-(3-iodooxy-3-oxopropyl)amino]propanoate?
The InChIKey is ZKMCPHBOMDBGIJ-NSHDSACASA-N. The full InChI is InChI=1S/C13H24INO5/c1-10(2)8-11(9-16)15(6-4-12(17)19-3)7-5-13(18)20-14/h10-11,16H,4-9H2,1-3H3/t11-/m0/s1.
What are the key properties of methyl 3-[[(2S)-1-hydroxy-4-methylpentan-2-yl]-(3-iodooxy-3-oxopropyl)amino]propanoate?
methyl 3-[[(2S)-1-hydroxy-4-methylpentan-2-yl]-(3-iodooxy-3-oxopropyl)amino]propanoate has a molecular weight of 401.24 g/mol, XLogP of 1.54, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(2S)-1-hydroxy-4-methylpentan-2-yl]-(3-iodooxy-3-oxopropyl)amino]propanoate is sourced from PubChem (CID 90208830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).