(2S)-2-amino-2-[[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]methyl]pentanoic acid

C18H19I2NO4 — CID 54088253

IUPAC(2S)-2-amino-2-[[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]methyl]pentanoic acid
SMILESCCC[C@](N)(Cc1cc(I)c(Oc2ccc(O)cc2)c(I)c1)C(=O)O
InChIInChI=1S/C18H19I2NO4/c1-2-7-18(21,17(23)24)10-11-8-14(19)16(15(20)9-11)25-13-5-3-12(22)4-6-13/h3-6,8-9,22H,2,7,10,21H2,1H3,(H,23,24)/t18-/m0/s1
InChIKeyMSAGWOOSGXLSMK-SFHVURJKSA-N
MW567.16 g/mol
LogP4.52
Rot. Bonds7

About (2S)-2-amino-2-[[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]methyl]pentanoic acid

(2S)-2-amino-2-[[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]methyl]pentanoic acid (PubChem CID 54088253) has the molecular formula C18H19I2NO4 and a molecular weight of 567.16 g/mol. Its IUPAC name is (2S)-2-amino-2-[[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]methyl]pentanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-2-[[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]methyl]pentanoic acid
PubChem CID54088253
Molecular FormulaC18H19I2NO4
Molecular Weight567.16 g/mol
Exact Mass566.94
IUPAC Name(2S)-2-amino-2-[[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]methyl]pentanoic acid
SMILESCCC[C@](N)(Cc1cc(I)c(Oc2ccc(O)cc2)c(I)c1)C(=O)O
InChIInChI=1S/C18H19I2NO4/c1-2-7-18(21,17(23)24)10-11-8-14(19)16(15(20)9-11)25-13-5-3-12(22)4-6-13/h3-6,8-9,22H,2,7,10,21H2,1H3,(H,23,24)/t18-/m0/s1
InChIKeyMSAGWOOSGXLSMK-SFHVURJKSA-N
XLogP4.52
TPSA92.78 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.16
LogP ≤ 54.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-2-[(4-hydroxyphenyl)methyl]butanoic acid
CID 69408244
2-amino-2-benzylpentanoic acid
CID 24974249
4-[2,6-diiodo-4-(2-methylpropyl)phenoxy]phenol
CID 23386461
iodo (2S)-2-amino-3-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]propanoate
CID 70463940
4-[4-(2-amino-2-hydroxyethyl)-2,6-diiodophenoxy]phenol
CID 69049001
4-[4-[(2S)-2-amino-3-hydroxypropyl]-2,6-diiodophenoxy]phenol;hydrochloride
CID 91885407
sodium (2S)-2-amino-3-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]propanoate
CID 69045050
(2S)-2-amino-3-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]propanal
CID 121230878
ethyl (2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]-2-methylpropanoate
CID 22804864
2-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]acetic acid;methane
CID 158922193
ethyl 2-amino-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]propanoate
CID 15920315
butyl 2-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]acetate
CID 121230787

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-2-[[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]methyl]pentanoic acid?
The IUPAC name of (2S)-2-amino-2-[[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]methyl]pentanoic acid (CID 54088253) is (2S)-2-amino-2-[[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]methyl]pentanoic acid.
What is the SMILES notation for (2S)-2-amino-2-[[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]methyl]pentanoic acid?
The canonical SMILES for (2S)-2-amino-2-[[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]methyl]pentanoic acid is CCC[C@](N)(Cc1cc(I)c(Oc2ccc(O)cc2)c(I)c1)C(=O)O.
What is the InChIKey of (2S)-2-amino-2-[[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]methyl]pentanoic acid?
The InChIKey is MSAGWOOSGXLSMK-SFHVURJKSA-N. The full InChI is InChI=1S/C18H19I2NO4/c1-2-7-18(21,17(23)24)10-11-8-14(19)16(15(20)9-11)25-13-5-3-12(22)4-6-13/h3-6,8-9,22H,2,7,10,21H2,1H3,(H,23,24)/t18-/m0/s1.
What are the key properties of (2S)-2-amino-2-[[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]methyl]pentanoic acid?
(2S)-2-amino-2-[[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]methyl]pentanoic acid has a molecular weight of 567.16 g/mol, XLogP of 4.52, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-2-[[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]methyl]pentanoic acid is sourced from PubChem (CID 54088253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).