benzyl 2-(aminoiodanuidylmethyl)-3-(4-hydroxy-2,6-dimethylphenyl)propanoate

C19H23INO3- — CID 155620126

IUPACbenzyl 2-(aminoiodanuidylmethyl)-3-(4-hydroxy-2,6-dimethylphenyl)propanoate
SMILESCc1cc(O)cc(C)c1CC(C[I-]N)C(=O)OCc1ccccc1
InChIInChI=1S/C19H23INO3/c1-13-8-17(22)9-14(2)18(13)10-16(11-20-21)19(23)24-12-15-6-4-3-5-7-15/h3-9,16,22H,10-12,21H2,1-2H3/q-1
InChIKeyGIQVBYAOMMVWJB-UHFFFAOYSA-N
MW440.30 g/mol
LogP-0.13
Rot. Bonds7

About benzyl 2-(aminoiodanuidylmethyl)-3-(4-hydroxy-2,6-dimethylphenyl)propanoate

benzyl 2-(aminoiodanuidylmethyl)-3-(4-hydroxy-2,6-dimethylphenyl)propanoate (PubChem CID 155620126) has the molecular formula C19H23INO3- and a molecular weight of 440.30 g/mol. Its IUPAC name is benzyl 2-(aminoiodanuidylmethyl)-3-(4-hydroxy-2,6-dimethylphenyl)propanoate.

Molecular Properties

Compound Namebenzyl 2-(aminoiodanuidylmethyl)-3-(4-hydroxy-2,6-dimethylphenyl)propanoate
PubChem CID155620126
Molecular FormulaC19H23INO3-
Molecular Weight440.30 g/mol
Exact Mass440.07
IUPAC Namebenzyl 2-(aminoiodanuidylmethyl)-3-(4-hydroxy-2,6-dimethylphenyl)propanoate
SMILESCc1cc(O)cc(C)c1CC(C[I-]N)C(=O)OCc1ccccc1
InChIInChI=1S/C19H23INO3/c1-13-8-17(22)9-14(2)18(13)10-16(11-20-21)19(23)24-12-15-6-4-3-5-7-15/h3-9,16,22H,10-12,21H2,1-2H3/q-1
InChIKeyGIQVBYAOMMVWJB-UHFFFAOYSA-N
XLogP-0.13
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.30
LogP ≤ 5-0.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[(4-hydroxy-2,6-dimethylphenyl)methyl]-4-oxo-4-phenylmethoxybutanoic acid
CID 157244660
benzyl 2-butylhexanoate
CID 175287311
benzyl (2S)-2-amino-3-(2-methylphenyl)propanoate
CID 139716301
(2S)-2-amino-N-[4-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]butyl]-3-phenylpropanamide
CID 10960900
benzyl (2R)-2-hydroxy-2-phenylacetate
CID 853755
benzyl 2-amino-2-hydroxyacetate
CID 123342440
benzyl 2-decyldodecanoate
CID 129279401
CID 57142158
CID 57142158
benzyl 2-hydroxy-3,3-dimethylbutanoate
CID 15070303
2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(2R)-1-oxo-1-(4-phenylbutan-2-ylamino)propan-2-yl]propanamide
CID 70362483
2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[2-(3-phenylpropylsulfanyl)ethyl]propanamide
CID 14852306
benzyl (2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoate
CID 86346378

Frequently Asked Questions

What is the IUPAC name of benzyl 2-(aminoiodanuidylmethyl)-3-(4-hydroxy-2,6-dimethylphenyl)propanoate?
The IUPAC name of benzyl 2-(aminoiodanuidylmethyl)-3-(4-hydroxy-2,6-dimethylphenyl)propanoate (CID 155620126) is benzyl 2-(aminoiodanuidylmethyl)-3-(4-hydroxy-2,6-dimethylphenyl)propanoate.
What is the SMILES notation for benzyl 2-(aminoiodanuidylmethyl)-3-(4-hydroxy-2,6-dimethylphenyl)propanoate?
The canonical SMILES for benzyl 2-(aminoiodanuidylmethyl)-3-(4-hydroxy-2,6-dimethylphenyl)propanoate is Cc1cc(O)cc(C)c1CC(C[I-]N)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-(aminoiodanuidylmethyl)-3-(4-hydroxy-2,6-dimethylphenyl)propanoate?
The InChIKey is GIQVBYAOMMVWJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23INO3/c1-13-8-17(22)9-14(2)18(13)10-16(11-20-21)19(23)24-12-15-6-4-3-5-7-15/h3-9,16,22H,10-12,21H2,1-2H3/q-1.
What are the key properties of benzyl 2-(aminoiodanuidylmethyl)-3-(4-hydroxy-2,6-dimethylphenyl)propanoate?
benzyl 2-(aminoiodanuidylmethyl)-3-(4-hydroxy-2,6-dimethylphenyl)propanoate has a molecular weight of 440.30 g/mol, XLogP of -0.13, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(aminoiodanuidylmethyl)-3-(4-hydroxy-2,6-dimethylphenyl)propanoate is sourced from PubChem (CID 155620126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).