1-[(2S)-2-amino-3-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]propyl]-3-propan-2-ylurea

C19H23I2N3O3 — CID 71583975

IUPAC1-[(2S)-2-amino-3-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]propyl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)NC[C@@H](N)Cc1cc(I)c(Oc2ccc(O)cc2)c(I)c1
InChIInChI=1S/C19H23I2N3O3/c1-11(2)24-19(26)23-10-13(22)7-12-8-16(20)18(17(21)9-12)27-15-5-3-14(25)4-6-15/h3-6,8-9,11,13,25H,7,10,22H2,1-2H3,(H2,23,24,26)/t13-/m0/s1
InChIKeyAIHYOACPXUHOBO-ZDUSSCGKSA-N
MW595.22 g/mol
LogP3.97
Rot. Bonds7

About 1-[(2S)-2-amino-3-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]propyl]-3-propan-2-ylurea

1-[(2S)-2-amino-3-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]propyl]-3-propan-2-ylurea (PubChem CID 71583975) has the molecular formula C19H23I2N3O3 and a molecular weight of 595.22 g/mol. Its IUPAC name is 1-[(2S)-2-amino-3-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]propyl]-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[(2S)-2-amino-3-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]propyl]-3-propan-2-ylurea
PubChem CID71583975
Molecular FormulaC19H23I2N3O3
Molecular Weight595.22 g/mol
Exact Mass594.98
IUPAC Name1-[(2S)-2-amino-3-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]propyl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)NC[C@@H](N)Cc1cc(I)c(Oc2ccc(O)cc2)c(I)c1
InChIInChI=1S/C19H23I2N3O3/c1-11(2)24-19(26)23-10-13(22)7-12-8-16(20)18(17(21)9-12)27-15-5-3-14(25)4-6-15/h3-6,8-9,11,13,25H,7,10,22H2,1-2H3,(H2,23,24,26)/t13-/m0/s1
InChIKeyAIHYOACPXUHOBO-ZDUSSCGKSA-N
XLogP3.97
TPSA96.61 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.22
LogP ≤ 53.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-amino-3-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]propyl]-3-propan-2-ylurea?
The IUPAC name of 1-[(2S)-2-amino-3-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]propyl]-3-propan-2-ylurea (CID 71583975) is 1-[(2S)-2-amino-3-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]propyl]-3-propan-2-ylurea.
What is the SMILES notation for 1-[(2S)-2-amino-3-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]propyl]-3-propan-2-ylurea?
The canonical SMILES for 1-[(2S)-2-amino-3-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]propyl]-3-propan-2-ylurea is CC(C)NC(=O)NC[C@@H](N)Cc1cc(I)c(Oc2ccc(O)cc2)c(I)c1.
What is the InChIKey of 1-[(2S)-2-amino-3-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]propyl]-3-propan-2-ylurea?
The InChIKey is AIHYOACPXUHOBO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H23I2N3O3/c1-11(2)24-19(26)23-10-13(22)7-12-8-16(20)18(17(21)9-12)27-15-5-3-14(25)4-6-15/h3-6,8-9,11,13,25H,7,10,22H2,1-2H3,(H2,23,24,26)/t13-/m0/s1.
What are the key properties of 1-[(2S)-2-amino-3-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]propyl]-3-propan-2-ylurea?
1-[(2S)-2-amino-3-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]propyl]-3-propan-2-ylurea has a molecular weight of 595.22 g/mol, XLogP of 3.97, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-amino-3-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]propyl]-3-propan-2-ylurea is sourced from PubChem (CID 71583975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).