2-[4-[[(2R)-1-(4-methanehydrazonoylphenyl)-1-oxopropan-2-yl]carbamoyl]phenoxy]acetic acid;hydroiodide

C19H20IN3O5 — CID 67569315

IUPAC2-[4-[[(2R)-1-(4-methanehydrazonoylphenyl)-1-oxopropan-2-yl]carbamoyl]phenoxy]acetic acid;hydroiodide
SMILESC[C@@H](NC(=O)c1ccc(OCC(=O)O)cc1)C(=O)c1ccc(C=NN)cc1.I
InChIInChI=1S/C19H19N3O5.HI/c1-12(18(25)14-4-2-13(3-5-14)10-21-20)22-19(26)15-6-8-16(9-7-15)27-11-17(23)24;/h2-10,12H,11,20H2,1H3,(H,22,26)(H,23,24);1H/t12-;/m1./s1
InChIKeyXDTZRVDIKODMOG-UTONKHPSSA-N
MW497.29 g/mol
LogP2.06
Rot. Bonds8

About 2-[4-[[(2R)-1-(4-methanehydrazonoylphenyl)-1-oxopropan-2-yl]carbamoyl]phenoxy]acetic acid;hydroiodide

2-[4-[[(2R)-1-(4-methanehydrazonoylphenyl)-1-oxopropan-2-yl]carbamoyl]phenoxy]acetic acid;hydroiodide (PubChem CID 67569315) has the molecular formula C19H20IN3O5 and a molecular weight of 497.29 g/mol. Its IUPAC name is 2-[4-[[(2R)-1-(4-methanehydrazonoylphenyl)-1-oxopropan-2-yl]carbamoyl]phenoxy]acetic acid;hydroiodide.

Molecular Properties

Compound Name2-[4-[[(2R)-1-(4-methanehydrazonoylphenyl)-1-oxopropan-2-yl]carbamoyl]phenoxy]acetic acid;hydroiodide
PubChem CID67569315
Molecular FormulaC19H20IN3O5
Molecular Weight497.29 g/mol
Exact Mass497.04
IUPAC Name2-[4-[[(2R)-1-(4-methanehydrazonoylphenyl)-1-oxopropan-2-yl]carbamoyl]phenoxy]acetic acid;hydroiodide
SMILESC[C@@H](NC(=O)c1ccc(OCC(=O)O)cc1)C(=O)c1ccc(C=NN)cc1.I
InChIInChI=1S/C19H19N3O5.HI/c1-12(18(25)14-4-2-13(3-5-14)10-21-20)22-19(26)15-6-8-16(9-7-15)27-11-17(23)24;/h2-10,12H,11,20H2,1H3,(H,22,26)(H,23,24);1H/t12-;/m1./s1
InChIKeyXDTZRVDIKODMOG-UTONKHPSSA-N
XLogP2.06
TPSA131.08 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.29
LogP ≤ 52.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', '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'}

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Related Compounds

2-[4-[[(2R)-1-(4-methanehydrazonoylphenyl)-1-oxopropan-2-yl]carbamoyl]phenoxy]acetic acid
CID 67569316
2-[4-[(2S)-2-[(4-methanehydrazonoylbenzoyl)amino]-3-phenylpropanoyl]phenoxy]acetic acid
CID 67569203
2-[4-[(2S)-2-[(4-methanehydrazonoylbenzoyl)amino]-3-(4-methoxyphenyl)propanoyl]phenoxy]acetic acid;hydrochloride
CID 67569303
2-[3-[2-[(4-methanehydrazonoylbenzoyl)amino]propanoylamino]propoxy]acetic acid
CID 67715600
2-[4-[(2S)-2-[[4-(C-methylsulfanylcarbonimidoyl)benzoyl]amino]propanoyl]phenoxy]acetic acid
CID 67569963
[2-[4-[(2S)-2-[[4-[(E)-hydrazinylidenemethyl]benzoyl]amino]-3-hydroxypropanoyl]phenoxy]acetyl] 2,2,2-trifluoroacetate
CID 142661754
2-[4-[(2S)-2-[[4-[N-(acetyloxymethoxycarbonyl)carbamimidoyl]benzoyl]amino]propanoyl]phenoxy]acetic acid
CID 173300553
butyl 2-[3-[[(2S)-2-[(4-methanehydrazonoylbenzoyl)amino]propanoyl]amino]propoxy]acetate
CID 86748358
2-[4-(2-aminopropanoyl)phenoxy]acetic acid;hydrochloride
CID 67570371
2-[4-[(2S)-2-(1,2,3,4-tetrahydroisoquinoline-6-carbonylamino)propanoyl]phenoxy]acetic acid;2,2,2-trifluoroacetic acid
CID 67570146
2-[4-[(E)-[[4-(trifluoromethoxy)benzoyl]hydrazinylidene]methyl]phenoxy]acetic acid
CID 45109462
2-[4-[(Z)-[[4-(phenoxymethyl)benzoyl]hydrazinylidene]methyl]phenoxy]acetic acid
CID 8518057

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(2R)-1-(4-methanehydrazonoylphenyl)-1-oxopropan-2-yl]carbamoyl]phenoxy]acetic acid;hydroiodide?
The IUPAC name of 2-[4-[[(2R)-1-(4-methanehydrazonoylphenyl)-1-oxopropan-2-yl]carbamoyl]phenoxy]acetic acid;hydroiodide (CID 67569315) is 2-[4-[[(2R)-1-(4-methanehydrazonoylphenyl)-1-oxopropan-2-yl]carbamoyl]phenoxy]acetic acid;hydroiodide.
What is the SMILES notation for 2-[4-[[(2R)-1-(4-methanehydrazonoylphenyl)-1-oxopropan-2-yl]carbamoyl]phenoxy]acetic acid;hydroiodide?
The canonical SMILES for 2-[4-[[(2R)-1-(4-methanehydrazonoylphenyl)-1-oxopropan-2-yl]carbamoyl]phenoxy]acetic acid;hydroiodide is C[C@@H](NC(=O)c1ccc(OCC(=O)O)cc1)C(=O)c1ccc(C=NN)cc1.I.
What is the InChIKey of 2-[4-[[(2R)-1-(4-methanehydrazonoylphenyl)-1-oxopropan-2-yl]carbamoyl]phenoxy]acetic acid;hydroiodide?
The InChIKey is XDTZRVDIKODMOG-UTONKHPSSA-N. The full InChI is InChI=1S/C19H19N3O5.HI/c1-12(18(25)14-4-2-13(3-5-14)10-21-20)22-19(26)15-6-8-16(9-7-15)27-11-17(23)24;/h2-10,12H,11,20H2,1H3,(H,22,26)(H,23,24);1H/t12-;/m1./s1.
What are the key properties of 2-[4-[[(2R)-1-(4-methanehydrazonoylphenyl)-1-oxopropan-2-yl]carbamoyl]phenoxy]acetic acid;hydroiodide?
2-[4-[[(2R)-1-(4-methanehydrazonoylphenyl)-1-oxopropan-2-yl]carbamoyl]phenoxy]acetic acid;hydroiodide has a molecular weight of 497.29 g/mol, XLogP of 2.06, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(2R)-1-(4-methanehydrazonoylphenyl)-1-oxopropan-2-yl]carbamoyl]phenoxy]acetic acid;hydroiodide is sourced from PubChem (CID 67569315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).