N-[(2S)-2-amino-3-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]propyl]-3-morpholin-4-ylpropanamide

C22H27I2N3O4 — CID 71185156

IUPACN-[(2S)-2-amino-3-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]propyl]-3-morpholin-4-ylpropanamide
SMILESN[C@H](CNC(=O)CCN1CCOCC1)Cc1cc(I)c(Oc2ccc(O)cc2)c(I)c1
InChIInChI=1S/C22H27I2N3O4/c23-19-12-15(13-20(24)22(19)31-18-3-1-17(28)2-4-18)11-16(25)14-26-21(29)5-6-27-7-9-30-10-8-27/h1-4,12-13,16,28H,5-11,14,25H2,(H,26,29)/t16-/m0/s1
InChIKeyCSQGYQISXCTURZ-INIZCTEOSA-N
MW651.28 g/mol
LogP3.10
Rot. Bonds9

About N-[(2S)-2-amino-3-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]propyl]-3-morpholin-4-ylpropanamide

N-[(2S)-2-amino-3-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]propyl]-3-morpholin-4-ylpropanamide (PubChem CID 71185156) has the molecular formula C22H27I2N3O4 and a molecular weight of 651.28 g/mol. Its IUPAC name is N-[(2S)-2-amino-3-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]propyl]-3-morpholin-4-ylpropanamide.

Molecular Properties

Compound NameN-[(2S)-2-amino-3-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]propyl]-3-morpholin-4-ylpropanamide
PubChem CID71185156
Molecular FormulaC22H27I2N3O4
Molecular Weight651.28 g/mol
Exact Mass651.01
IUPAC NameN-[(2S)-2-amino-3-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]propyl]-3-morpholin-4-ylpropanamide
SMILESN[C@H](CNC(=O)CCN1CCOCC1)Cc1cc(I)c(Oc2ccc(O)cc2)c(I)c1
InChIInChI=1S/C22H27I2N3O4/c23-19-12-15(13-20(24)22(19)31-18-3-1-17(28)2-4-18)11-16(25)14-26-21(29)5-6-27-7-9-30-10-8-27/h1-4,12-13,16,28H,5-11,14,25H2,(H,26,29)/t16-/m0/s1
InChIKeyCSQGYQISXCTURZ-INIZCTEOSA-N
XLogP3.10
TPSA97.05 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500651.28
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(6R)-6-amino-7-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]-1-morpholin-4-ylheptan-3-one
CID 158514750
N-[2-amino-3-[3-ethyl-4-(4-hydroxyphenoxy)-5-methylphenyl]propyl]-3-morpholin-4-ylpropanamide
CID 123375714
iodo (2S)-2-amino-3-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]propanoate
CID 70463940
ethane;N-[3-[4-(4-hydroxyphenoxy)-3,5-dimethylphenyl]propyl]-3-morpholin-4-ylpropanamide
CID 144504755
sodium (2S)-2-amino-3-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]propanoate
CID 69045050
N-[(3-hydroxyphenyl)methyl]-3-morpholin-4-ylpropanamide
CID 110483703
(2S)-2-amino-3-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]propanal
CID 121230878
4-[2,6-diiodo-4-(2-methylpropyl)phenoxy]phenol
CID 23386461
N-[(2S)-2-amino-3-methylpentyl]-3-morpholin-4-ylpropanamide
CID 68721250
N-[(3-aminophenyl)methyl]-3-morpholin-4-ylpropanamide
CID 110483704
(2R)-2-amino-3-[4-(4-hydroxyphenoxy)-2,3,5-triiodophenyl]propanoic acid
CID 99713909
(2S)-2-amino-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodo(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl]propanoic acid;hydrochloride
CID 71310788

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-amino-3-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]propyl]-3-morpholin-4-ylpropanamide?
The IUPAC name of N-[(2S)-2-amino-3-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]propyl]-3-morpholin-4-ylpropanamide (CID 71185156) is N-[(2S)-2-amino-3-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]propyl]-3-morpholin-4-ylpropanamide.
What is the SMILES notation for N-[(2S)-2-amino-3-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]propyl]-3-morpholin-4-ylpropanamide?
The canonical SMILES for N-[(2S)-2-amino-3-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]propyl]-3-morpholin-4-ylpropanamide is N[C@H](CNC(=O)CCN1CCOCC1)Cc1cc(I)c(Oc2ccc(O)cc2)c(I)c1.
What is the InChIKey of N-[(2S)-2-amino-3-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]propyl]-3-morpholin-4-ylpropanamide?
The InChIKey is CSQGYQISXCTURZ-INIZCTEOSA-N. The full InChI is InChI=1S/C22H27I2N3O4/c23-19-12-15(13-20(24)22(19)31-18-3-1-17(28)2-4-18)11-16(25)14-26-21(29)5-6-27-7-9-30-10-8-27/h1-4,12-13,16,28H,5-11,14,25H2,(H,26,29)/t16-/m0/s1.
What are the key properties of N-[(2S)-2-amino-3-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]propyl]-3-morpholin-4-ylpropanamide?
N-[(2S)-2-amino-3-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]propyl]-3-morpholin-4-ylpropanamide has a molecular weight of 651.28 g/mol, XLogP of 3.10, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-amino-3-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]propyl]-3-morpholin-4-ylpropanamide is sourced from PubChem (CID 71185156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).