methyl (2S)-3-(4-hydroxy-3-iodophenyl)-2-(phenylmethoxycarbonylamino)propanoate

C18H18INO5 — CID 10695066

IUPACmethyl (2S)-3-(4-hydroxy-3-iodophenyl)-2-(phenylmethoxycarbonylamino)propanoate
SMILESCOC(=O)[C@H](Cc1ccc(O)c(I)c1)NC(=O)OCc1ccccc1
InChIInChI=1S/C18H18INO5/c1-24-17(22)15(10-13-7-8-16(21)14(19)9-13)20-18(23)25-11-12-5-3-2-4-6-12/h2-9,15,21H,10-11H2,1H3,(H,20,23)/t15-/m0/s1
InChIKeyJBKNJSGPLVELSQ-HNNXBMFYSA-N
MW455.25 g/mol
LogP3.01
Rot. Bonds6

About methyl (2S)-3-(4-hydroxy-3-iodophenyl)-2-(phenylmethoxycarbonylamino)propanoate

methyl (2S)-3-(4-hydroxy-3-iodophenyl)-2-(phenylmethoxycarbonylamino)propanoate (PubChem CID 10695066) has the molecular formula C18H18INO5 and a molecular weight of 455.25 g/mol. Its IUPAC name is methyl (2S)-3-(4-hydroxy-3-iodophenyl)-2-(phenylmethoxycarbonylamino)propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-(4-hydroxy-3-iodophenyl)-2-(phenylmethoxycarbonylamino)propanoate
PubChem CID10695066
Molecular FormulaC18H18INO5
Molecular Weight455.25 g/mol
Exact Mass455.02
IUPAC Namemethyl (2S)-3-(4-hydroxy-3-iodophenyl)-2-(phenylmethoxycarbonylamino)propanoate
SMILESCOC(=O)[C@H](Cc1ccc(O)c(I)c1)NC(=O)OCc1ccccc1
InChIInChI=1S/C18H18INO5/c1-24-17(22)15(10-13-7-8-16(21)14(19)9-13)20-18(23)25-11-12-5-3-2-4-6-12/h2-9,15,21H,10-11H2,1H3,(H,20,23)/t15-/m0/s1
InChIKeyJBKNJSGPLVELSQ-HNNXBMFYSA-N
XLogP3.01
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.25
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-3-[4-hydroxy-3-[2-hydroxy-3-iodo-5-[(2S)-3-methoxy-3-oxo-2-(phenylmethoxycarbonylamino)propyl]phenyl]-5-iodophenyl]-2-(phenylmethoxycarbonylamino)propanoate
CID 11115646
benzyl N-[(2S)-3-(4-hydroxy-3-iodophenyl)-1-[2-(2-iodoacetyl)hydrazinyl]-1-oxopropan-2-yl]carbamate
CID 10461578
methyl 3-(3,4-dimethylphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 18736717
methyl 3-phenyl-2-[(4-phenylphenyl)methoxycarbonylamino]propanoate
CID 12990920
methyl 3-(4-ethylphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 59585305
methyl 3-[4-(hydroxymethyl)phenyl]-2-(phenylmethoxycarbonylamino)propanoate
CID 67401665
methyl 3-(4-aminophenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 118308465
tert-butyl N-[[(2S)-3-(4-hydroxy-3-iodophenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-N-methylcarbamate
CID 10257410
methyl (2R)-3-(3-hydroxy-4-nitrophenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 25135996
ethyl 3-(3,4-dihydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 14562832
methyl (2S)-2-[[(2R)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoate
CID 92643296
methyl (2S)-3-(4-bromo-3-methylphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 11596601

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-(4-hydroxy-3-iodophenyl)-2-(phenylmethoxycarbonylamino)propanoate?
The IUPAC name of methyl (2S)-3-(4-hydroxy-3-iodophenyl)-2-(phenylmethoxycarbonylamino)propanoate (CID 10695066) is methyl (2S)-3-(4-hydroxy-3-iodophenyl)-2-(phenylmethoxycarbonylamino)propanoate.
What is the SMILES notation for methyl (2S)-3-(4-hydroxy-3-iodophenyl)-2-(phenylmethoxycarbonylamino)propanoate?
The canonical SMILES for methyl (2S)-3-(4-hydroxy-3-iodophenyl)-2-(phenylmethoxycarbonylamino)propanoate is COC(=O)[C@H](Cc1ccc(O)c(I)c1)NC(=O)OCc1ccccc1.
What is the InChIKey of methyl (2S)-3-(4-hydroxy-3-iodophenyl)-2-(phenylmethoxycarbonylamino)propanoate?
The InChIKey is JBKNJSGPLVELSQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H18INO5/c1-24-17(22)15(10-13-7-8-16(21)14(19)9-13)20-18(23)25-11-12-5-3-2-4-6-12/h2-9,15,21H,10-11H2,1H3,(H,20,23)/t15-/m0/s1.
What are the key properties of methyl (2S)-3-(4-hydroxy-3-iodophenyl)-2-(phenylmethoxycarbonylamino)propanoate?
methyl (2S)-3-(4-hydroxy-3-iodophenyl)-2-(phenylmethoxycarbonylamino)propanoate has a molecular weight of 455.25 g/mol, XLogP of 3.01, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-(4-hydroxy-3-iodophenyl)-2-(phenylmethoxycarbonylamino)propanoate is sourced from PubChem (CID 10695066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).