tert-butyl N-[(2S)-1-[(2Z)-2-[(2-hydroxy-3,5-diiodophenyl)methylidene]hydrazinyl]-1-oxo-3-phenylmethoxypropan-2-yl]carbamate

C22H25I2N3O5 — CID 137127379

IUPACtert-butyl N-[(2S)-1-[(2Z)-2-[(2-hydroxy-3,5-diiodophenyl)methylidene]hydrazinyl]-1-oxo-3-phenylmethoxypropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](COCc1ccccc1)C(=O)N/N=C\c1cc(I)cc(I)c1O
InChIInChI=1S/C22H25I2N3O5/c1-22(2,3)32-21(30)26-18(13-31-12-14-7-5-4-6-8-14)20(29)27-25-11-15-9-16(23)10-17(24)19(15)28/h4-11,18,28H,12-13H2,1-3H3,(H,26,30)(H,27,29)/b25-11-/t18-/m0/s1
InChIKeyDLIZJXWQMCDGHX-FBFXLOEOSA-N
MW665.27 g/mol
LogP4.16
Rot. Bonds8

About tert-butyl N-[(2S)-1-[(2Z)-2-[(2-hydroxy-3,5-diiodophenyl)methylidene]hydrazinyl]-1-oxo-3-phenylmethoxypropan-2-yl]carbamate

tert-butyl N-[(2S)-1-[(2Z)-2-[(2-hydroxy-3,5-diiodophenyl)methylidene]hydrazinyl]-1-oxo-3-phenylmethoxypropan-2-yl]carbamate (PubChem CID 137127379) has the molecular formula C22H25I2N3O5 and a molecular weight of 665.27 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[(2Z)-2-[(2-hydroxy-3,5-diiodophenyl)methylidene]hydrazinyl]-1-oxo-3-phenylmethoxypropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[(2Z)-2-[(2-hydroxy-3,5-diiodophenyl)methylidene]hydrazinyl]-1-oxo-3-phenylmethoxypropan-2-yl]carbamate
PubChem CID137127379
Molecular FormulaC22H25I2N3O5
Molecular Weight665.27 g/mol
Exact Mass664.99
IUPAC Nametert-butyl N-[(2S)-1-[(2Z)-2-[(2-hydroxy-3,5-diiodophenyl)methylidene]hydrazinyl]-1-oxo-3-phenylmethoxypropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](COCc1ccccc1)C(=O)N/N=C\c1cc(I)cc(I)c1O
InChIInChI=1S/C22H25I2N3O5/c1-22(2,3)32-21(30)26-18(13-31-12-14-7-5-4-6-8-14)20(29)27-25-11-15-9-16(23)10-17(24)19(15)28/h4-11,18,28H,12-13H2,1-3H3,(H,26,30)(H,27,29)/b25-11-/t18-/m0/s1
InChIKeyDLIZJXWQMCDGHX-FBFXLOEOSA-N
XLogP4.16
TPSA109.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500665.27
LogP ≤ 54.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl N-[(2S)-1-[(2Z)-2-[(2-hydroxy-3,5-diiodophenyl)methylidene]hydrazinyl]-1-oxo-3-phenylmethoxypropan-2-yl]carbamate with MolForge

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

Launch Full Analysis

Related Compounds

tert-butyl N-[1-[2-[(2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-1-oxo-3-phenylmethoxypropan-2-yl]carbamate
CID 4259497
tert-butyl N-[1-oxo-3-phenylmethoxy-1-[2-(pyridin-4-ylmethylidene)hydrazinyl]propan-2-yl]carbamate
CID 3874663
[4-[(Z)-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]hydrazinylidene]methyl]phenyl] acetate
CID 126003572
tert-butyl N-[(2S)-1-[(2Z)-2-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylidene]hydrazinyl]-1-oxo-3-phenylmethoxypropan-2-yl]carbamate
CID 137120628
ethyl 2-[2-ethoxy-6-iodo-4-[(Z)-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]hydrazinylidene]methyl]phenoxy]acetate
CID 126010427
tert-butyl N-[(2S)-1-oxo-3-phenylmethoxy-1-(prop-2-ynylamino)propan-2-yl]carbamate
CID 11500892
tert-butyl N-[(2S)-1-(4-iodo-2-methylanilino)-1-oxo-3-phenylmethoxypropan-2-yl]carbamate
CID 126339869
tert-butyl N-[(2S)-1-oxo-1-(4-phenylanilino)-3-phenylmethoxypropan-2-yl]carbamate
CID 126008983
benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoate
CID 13384474
tert-butyl N-[(2R)-1-oxo-1-[[(1R)-1-phenylethyl]amino]-3-phenylmethoxypropan-2-yl]carbamate
CID 124545804
tert-butyl N-[(2R)-1-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]carbamate
CID 7410872
methyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]amino]-3-phenylpropanoate
CID 10695122

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[(2Z)-2-[(2-hydroxy-3,5-diiodophenyl)methylidene]hydrazinyl]-1-oxo-3-phenylmethoxypropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[(2Z)-2-[(2-hydroxy-3,5-diiodophenyl)methylidene]hydrazinyl]-1-oxo-3-phenylmethoxypropan-2-yl]carbamate (CID 137127379) is tert-butyl N-[(2S)-1-[(2Z)-2-[(2-hydroxy-3,5-diiodophenyl)methylidene]hydrazinyl]-1-oxo-3-phenylmethoxypropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[(2Z)-2-[(2-hydroxy-3,5-diiodophenyl)methylidene]hydrazinyl]-1-oxo-3-phenylmethoxypropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[(2Z)-2-[(2-hydroxy-3,5-diiodophenyl)methylidene]hydrazinyl]-1-oxo-3-phenylmethoxypropan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](COCc1ccccc1)C(=O)N/N=C\c1cc(I)cc(I)c1O.
What is the InChIKey of tert-butyl N-[(2S)-1-[(2Z)-2-[(2-hydroxy-3,5-diiodophenyl)methylidene]hydrazinyl]-1-oxo-3-phenylmethoxypropan-2-yl]carbamate?
The InChIKey is DLIZJXWQMCDGHX-FBFXLOEOSA-N. The full InChI is InChI=1S/C22H25I2N3O5/c1-22(2,3)32-21(30)26-18(13-31-12-14-7-5-4-6-8-14)20(29)27-25-11-15-9-16(23)10-17(24)19(15)28/h4-11,18,28H,12-13H2,1-3H3,(H,26,30)(H,27,29)/b25-11-/t18-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[(2Z)-2-[(2-hydroxy-3,5-diiodophenyl)methylidene]hydrazinyl]-1-oxo-3-phenylmethoxypropan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[(2Z)-2-[(2-hydroxy-3,5-diiodophenyl)methylidene]hydrazinyl]-1-oxo-3-phenylmethoxypropan-2-yl]carbamate has a molecular weight of 665.27 g/mol, XLogP of 4.16, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[(2Z)-2-[(2-hydroxy-3,5-diiodophenyl)methylidene]hydrazinyl]-1-oxo-3-phenylmethoxypropan-2-yl]carbamate is sourced from PubChem (CID 137127379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).