[4-[(Z)-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]hydrazinylidene]methyl]phenyl] acetate

C24H29N3O6 — CID 126003572

IUPAC[4-[(Z)-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]hydrazinylidene]methyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(/C=N\NC(=O)[C@H](COCc2ccccc2)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C24H29N3O6/c1-17(28)32-20-12-10-18(11-13-20)14-25-27-22(29)21(26-23(30)33-24(2,3)4)16-31-15-19-8-6-5-7-9-19/h5-14,21H,15-16H2,1-4H3,(H,26,30)(H,27,29)/b25-14-/t21-/m0/s1
InChIKeyCEAGYFJPBBZDCV-RWFYVVHNSA-N
MW455.51 g/mol
LogP3.17
Rot. Bonds9

About [4-[(Z)-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]hydrazinylidene]methyl]phenyl] acetate

[4-[(Z)-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]hydrazinylidene]methyl]phenyl] acetate (PubChem CID 126003572) has the molecular formula C24H29N3O6 and a molecular weight of 455.51 g/mol. Its IUPAC name is [4-[(Z)-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]hydrazinylidene]methyl]phenyl] acetate.

Molecular Properties

Compound Name[4-[(Z)-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]hydrazinylidene]methyl]phenyl] acetate
PubChem CID126003572
Molecular FormulaC24H29N3O6
Molecular Weight455.51 g/mol
Exact Mass455.21
IUPAC Name[4-[(Z)-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]hydrazinylidene]methyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(/C=N\NC(=O)[C@H](COCc2ccccc2)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C24H29N3O6/c1-17(28)32-20-12-10-18(11-13-20)14-25-27-22(29)21(26-23(30)33-24(2,3)4)16-31-15-19-8-6-5-7-9-19/h5-14,21H,15-16H2,1-4H3,(H,26,30)(H,27,29)/b25-14-/t21-/m0/s1
InChIKeyCEAGYFJPBBZDCV-RWFYVVHNSA-N
XLogP3.17
TPSA115.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.51
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [4-[(Z)-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]hydrazinylidene]methyl]phenyl] acetate with MolForge

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Related Compounds

tert-butyl N-[1-oxo-3-phenylmethoxy-1-[2-(pyridin-4-ylmethylidene)hydrazinyl]propan-2-yl]carbamate
CID 3874663
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-[2-[(2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-1-oxo-3-phenylmethoxypropan-2-yl]carbamate
CID 4259497
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-oxo-3-phenylmethoxy-1-(prop-2-ynylamino)propan-2-yl]carbamate
CID 11500892
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-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
tert-butyl N-[(2S)-1-[(2Z)-2-[[3-nitro-4-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]phenyl]methylidene]hydrazinyl]-1-oxo-3-phenylmethoxypropan-2-yl]carbamate
CID 126000264

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]hydrazinylidene]methyl]phenyl] acetate?
The IUPAC name of [4-[(Z)-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]hydrazinylidene]methyl]phenyl] acetate (CID 126003572) is [4-[(Z)-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]hydrazinylidene]methyl]phenyl] acetate.
What is the SMILES notation for [4-[(Z)-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]hydrazinylidene]methyl]phenyl] acetate?
The canonical SMILES for [4-[(Z)-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]hydrazinylidene]methyl]phenyl] acetate is CC(=O)Oc1ccc(/C=N\NC(=O)[C@H](COCc2ccccc2)NC(=O)OC(C)(C)C)cc1.
What is the InChIKey of [4-[(Z)-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]hydrazinylidene]methyl]phenyl] acetate?
The InChIKey is CEAGYFJPBBZDCV-RWFYVVHNSA-N. The full InChI is InChI=1S/C24H29N3O6/c1-17(28)32-20-12-10-18(11-13-20)14-25-27-22(29)21(26-23(30)33-24(2,3)4)16-31-15-19-8-6-5-7-9-19/h5-14,21H,15-16H2,1-4H3,(H,26,30)(H,27,29)/b25-14-/t21-/m0/s1.
What are the key properties of [4-[(Z)-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]hydrazinylidene]methyl]phenyl] acetate?
[4-[(Z)-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]hydrazinylidene]methyl]phenyl] acetate has a molecular weight of 455.51 g/mol, XLogP of 3.17, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]hydrazinylidene]methyl]phenyl] acetate is sourced from PubChem (CID 126003572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).