2-[4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]-2-iodoanilino]acetic acid

C19H23IN2O4 — CID 10672048

IUPAC2-[4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]-2-iodoanilino]acetic acid
SMILESC[C@H](NCCc1ccc(NCC(=O)O)c(I)c1)[C@H](O)c1ccc(O)cc1
InChIInChI=1S/C19H23IN2O4/c1-12(19(26)14-3-5-15(23)6-4-14)21-9-8-13-2-7-17(16(20)10-13)22-11-18(24)25/h2-7,10,12,19,21-23,26H,8-9,11H2,1H3,(H,24,25)/t12-,19-/m0/s1
InChIKeyYBSJGZFCWUMGSR-BUXKBTBVSA-N
MW470.31 g/mol
LogP2.75
Rot. Bonds9

About 2-[4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]-2-iodoanilino]acetic acid

2-[4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]-2-iodoanilino]acetic acid (PubChem CID 10672048) has the molecular formula C19H23IN2O4 and a molecular weight of 470.31 g/mol. Its IUPAC name is 2-[4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]-2-iodoanilino]acetic acid.

Molecular Properties

Compound Name2-[4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]-2-iodoanilino]acetic acid
PubChem CID10672048
Molecular FormulaC19H23IN2O4
Molecular Weight470.31 g/mol
Exact Mass470.07
IUPAC Name2-[4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]-2-iodoanilino]acetic acid
SMILESC[C@H](NCCc1ccc(NCC(=O)O)c(I)c1)[C@H](O)c1ccc(O)cc1
InChIInChI=1S/C19H23IN2O4/c1-12(19(26)14-3-5-15(23)6-4-14)21-9-8-13-2-7-17(16(20)10-13)22-11-18(24)25/h2-7,10,12,19,21-23,26H,8-9,11H2,1H3,(H,24,25)/t12-,19-/m0/s1
InChIKeyYBSJGZFCWUMGSR-BUXKBTBVSA-N
XLogP2.75
TPSA101.82 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.31
LogP ≤ 52.75
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]-2-iodoanilino]acetic acid?
The IUPAC name of 2-[4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]-2-iodoanilino]acetic acid (CID 10672048) is 2-[4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]-2-iodoanilino]acetic acid.
What is the SMILES notation for 2-[4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]-2-iodoanilino]acetic acid?
The canonical SMILES for 2-[4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]-2-iodoanilino]acetic acid is C[C@H](NCCc1ccc(NCC(=O)O)c(I)c1)[C@H](O)c1ccc(O)cc1.
What is the InChIKey of 2-[4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]-2-iodoanilino]acetic acid?
The InChIKey is YBSJGZFCWUMGSR-BUXKBTBVSA-N. The full InChI is InChI=1S/C19H23IN2O4/c1-12(19(26)14-3-5-15(23)6-4-14)21-9-8-13-2-7-17(16(20)10-13)22-11-18(24)25/h2-7,10,12,19,21-23,26H,8-9,11H2,1H3,(H,24,25)/t12-,19-/m0/s1.
What are the key properties of 2-[4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]-2-iodoanilino]acetic acid?
2-[4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]-2-iodoanilino]acetic acid has a molecular weight of 470.31 g/mol, XLogP of 2.75, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]-2-iodoanilino]acetic acid is sourced from PubChem (CID 10672048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).