ethyl (2S)-2-benzamido-3-(4-hydroxy-3,5-diiodophenyl)propanoate

C18H17I2NO4 — CID 10257335

IUPACethyl (2S)-2-benzamido-3-(4-hydroxy-3,5-diiodophenyl)propanoate
SMILESCCOC(=O)[C@H](Cc1cc(I)c(O)c(I)c1)NC(=O)c1ccccc1
InChIInChI=1S/C18H17I2NO4/c1-2-25-18(24)15(21-17(23)12-6-4-3-5-7-12)10-11-8-13(19)16(22)14(20)9-11/h3-9,15,22H,2,10H2,1H3,(H,21,23)/t15-/m0/s1
InChIKeyLMPGZRBXGQHUBL-HNNXBMFYSA-N
MW565.15 g/mol
LogP3.51
Rot. Bonds6

About ethyl (2S)-2-benzamido-3-(4-hydroxy-3,5-diiodophenyl)propanoate

ethyl (2S)-2-benzamido-3-(4-hydroxy-3,5-diiodophenyl)propanoate (PubChem CID 10257335) has the molecular formula C18H17I2NO4 and a molecular weight of 565.15 g/mol. Its IUPAC name is ethyl (2S)-2-benzamido-3-(4-hydroxy-3,5-diiodophenyl)propanoate.

Molecular Properties

Compound Nameethyl (2S)-2-benzamido-3-(4-hydroxy-3,5-diiodophenyl)propanoate
PubChem CID10257335
Molecular FormulaC18H17I2NO4
Molecular Weight565.15 g/mol
Exact Mass564.92
IUPAC Nameethyl (2S)-2-benzamido-3-(4-hydroxy-3,5-diiodophenyl)propanoate
SMILESCCOC(=O)[C@H](Cc1cc(I)c(O)c(I)c1)NC(=O)c1ccccc1
InChIInChI=1S/C18H17I2NO4/c1-2-25-18(24)15(21-17(23)12-6-4-3-5-7-12)10-11-8-13(19)16(22)14(20)9-11/h3-9,15,22H,2,10H2,1H3,(H,21,23)/t15-/m0/s1
InChIKeyLMPGZRBXGQHUBL-HNNXBMFYSA-N
XLogP3.51
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.15
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-Benzoyl-L-tyrosine ethyl ester
CID 77033
N-p-Coumaroyltyrosine
CID 15825666
N-Acetyl-L-tyrosine ethyl ester
CID 13289
Propionic acid, 2-benzoylamino-3-(4-hydroxyphenyl)-, methyl ester
CID 570999
N~2~-{[(S)-Carboxy(4-Hydroxyphenyl)methyl]carbamoyl}-N~6~-(4-Iodobenzoyl)-L-Lysine
CID 46228334
[2-(Benzhydrylamino)-2-oxoethyl] 4-hydroxybenzoate
CID 2352506
(S)-3-(4-Hydroxy-phenyl)-2-[(naphthalene-1-carbonyl)-amino]-propionic acid ethyl ester
CID 9885355
(S)-[(S)-2-Amino-3-(4-hydroxy-phenyl)-propionylamino]-phenyl-acetic acid
CID 15516230
2-Benzamido-3-(4-hydroxyphenyl)propanoic acid
CID 333413
4-Hydroxycinnamic acid (l-phenylalanine methyl ester) amide
CID 10019206
N-(4'-hydroxy-(E)-cinnamoyl)-L-tyrosine methyl ester
CID 53343162
N-Acetyl-3,5-diiodo-L-tyrosine
CID 70565

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-benzamido-3-(4-hydroxy-3,5-diiodophenyl)propanoate?
The IUPAC name of ethyl (2S)-2-benzamido-3-(4-hydroxy-3,5-diiodophenyl)propanoate (CID 10257335) is ethyl (2S)-2-benzamido-3-(4-hydroxy-3,5-diiodophenyl)propanoate.
What is the SMILES notation for ethyl (2S)-2-benzamido-3-(4-hydroxy-3,5-diiodophenyl)propanoate?
The canonical SMILES for ethyl (2S)-2-benzamido-3-(4-hydroxy-3,5-diiodophenyl)propanoate is CCOC(=O)[C@H](Cc1cc(I)c(O)c(I)c1)NC(=O)c1ccccc1.
What is the InChIKey of ethyl (2S)-2-benzamido-3-(4-hydroxy-3,5-diiodophenyl)propanoate?
The InChIKey is LMPGZRBXGQHUBL-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H17I2NO4/c1-2-25-18(24)15(21-17(23)12-6-4-3-5-7-12)10-11-8-13(19)16(22)14(20)9-11/h3-9,15,22H,2,10H2,1H3,(H,21,23)/t15-/m0/s1.
What are the key properties of ethyl (2S)-2-benzamido-3-(4-hydroxy-3,5-diiodophenyl)propanoate?
ethyl (2S)-2-benzamido-3-(4-hydroxy-3,5-diiodophenyl)propanoate has a molecular weight of 565.15 g/mol, XLogP of 3.51, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-benzamido-3-(4-hydroxy-3,5-diiodophenyl)propanoate is sourced from PubChem (CID 10257335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).