tert-butyl N-[1-[2-[(2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-1-oxo-3-phenylmethoxypropan-2-yl]carbamate

C23H29N3O6 — CID 4259497

IUPACtert-butyl N-[1-[2-[(2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-1-oxo-3-phenylmethoxypropan-2-yl]carbamate
SMILESCOc1cccc(C=NNC(=O)C(COCc2ccccc2)NC(=O)OC(C)(C)C)c1O
InChIInChI=1S/C23H29N3O6/c1-23(2,3)32-22(29)25-18(15-31-14-16-9-6-5-7-10-16)21(28)26-24-13-17-11-8-12-19(30-4)20(17)27/h5-13,18,27H,14-15H2,1-4H3,(H,25,29)(H,26,28)
InChIKeyZAXJPWGZAZYNOB-UHFFFAOYSA-N
MW443.50 g/mol
LogP2.96
Rot. Bonds9

About tert-butyl N-[1-[2-[(2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-1-oxo-3-phenylmethoxypropan-2-yl]carbamate

tert-butyl N-[1-[2-[(2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-1-oxo-3-phenylmethoxypropan-2-yl]carbamate (PubChem CID 4259497) has the molecular formula C23H29N3O6 and a molecular weight of 443.50 g/mol. Its IUPAC name is tert-butyl N-[1-[2-[(2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-1-oxo-3-phenylmethoxypropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[2-[(2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-1-oxo-3-phenylmethoxypropan-2-yl]carbamate
PubChem CID4259497
Molecular FormulaC23H29N3O6
Molecular Weight443.50 g/mol
Exact Mass443.21
IUPAC Nametert-butyl N-[1-[2-[(2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-1-oxo-3-phenylmethoxypropan-2-yl]carbamate
SMILESCOc1cccc(C=NNC(=O)C(COCc2ccccc2)NC(=O)OC(C)(C)C)c1O
InChIInChI=1S/C23H29N3O6/c1-23(2,3)32-22(29)25-18(15-31-14-16-9-6-5-7-10-16)21(28)26-24-13-17-11-8-12-19(30-4)20(17)27/h5-13,18,27H,14-15H2,1-4H3,(H,25,29)(H,26,28)
InChIKeyZAXJPWGZAZYNOB-UHFFFAOYSA-N
XLogP2.96
TPSA118.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.50
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(2S)-1-[(2Z)-2-[(2-hydroxy-3,5-diiodophenyl)methylidene]hydrazinyl]-1-oxo-3-phenylmethoxypropan-2-yl]carbamate
CID 137127379
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
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-oxo-3-phenylmethoxy-1-(prop-2-ynylamino)propan-2-yl]carbamate
CID 11500892
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
(2R)-3-[(2-methoxyphenyl)methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 69276432
methyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]amino]-3-phenylpropanoate
CID 10695122
tert-butyl N-[(2R)-1-oxo-1-[[(1R)-1-phenylethyl]amino]-3-phenylmethoxypropan-2-yl]carbamate
CID 124545804
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-[(2R)-1-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]carbamate
CID 7410872

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[2-[(2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-1-oxo-3-phenylmethoxypropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[2-[(2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-1-oxo-3-phenylmethoxypropan-2-yl]carbamate (CID 4259497) is tert-butyl N-[1-[2-[(2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-1-oxo-3-phenylmethoxypropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[2-[(2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-1-oxo-3-phenylmethoxypropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[2-[(2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-1-oxo-3-phenylmethoxypropan-2-yl]carbamate is COc1cccc(C=NNC(=O)C(COCc2ccccc2)NC(=O)OC(C)(C)C)c1O.
What is the InChIKey of tert-butyl N-[1-[2-[(2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-1-oxo-3-phenylmethoxypropan-2-yl]carbamate?
The InChIKey is ZAXJPWGZAZYNOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O6/c1-23(2,3)32-22(29)25-18(15-31-14-16-9-6-5-7-10-16)21(28)26-24-13-17-11-8-12-19(30-4)20(17)27/h5-13,18,27H,14-15H2,1-4H3,(H,25,29)(H,26,28).
What are the key properties of tert-butyl N-[1-[2-[(2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-1-oxo-3-phenylmethoxypropan-2-yl]carbamate?
tert-butyl N-[1-[2-[(2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-1-oxo-3-phenylmethoxypropan-2-yl]carbamate has a molecular weight of 443.50 g/mol, XLogP of 2.96, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[2-[(2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-1-oxo-3-phenylmethoxypropan-2-yl]carbamate is sourced from PubChem (CID 4259497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).