(2S)-2-amino-N-(cyanomethyl)-3-(4-hydroxy-3,5-diiodophenyl)propanamide

C11H11I2N3O2 — CID 86602270

IUPAC(2S)-2-amino-N-(cyanomethyl)-3-(4-hydroxy-3,5-diiodophenyl)propanamide
SMILESN#CCNC(=O)[C@@H](N)Cc1cc(I)c(O)c(I)c1
InChIInChI=1S/C11H11I2N3O2/c12-7-3-6(4-8(13)10(7)17)5-9(15)11(18)16-2-1-14/h3-4,9,17H,2,5,15H2,(H,16,18)/t9-/m0/s1
InChIKeyMKXZTEXMMZXJPW-VIFPVBQESA-N
MW471.04 g/mol
LogP1.11
Rot. Bonds4

About (2S)-2-amino-N-(cyanomethyl)-3-(4-hydroxy-3,5-diiodophenyl)propanamide

(2S)-2-amino-N-(cyanomethyl)-3-(4-hydroxy-3,5-diiodophenyl)propanamide (PubChem CID 86602270) has the molecular formula C11H11I2N3O2 and a molecular weight of 471.04 g/mol. Its IUPAC name is (2S)-2-amino-N-(cyanomethyl)-3-(4-hydroxy-3,5-diiodophenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-(cyanomethyl)-3-(4-hydroxy-3,5-diiodophenyl)propanamide
PubChem CID86602270
Molecular FormulaC11H11I2N3O2
Molecular Weight471.04 g/mol
Exact Mass470.89
IUPAC Name(2S)-2-amino-N-(cyanomethyl)-3-(4-hydroxy-3,5-diiodophenyl)propanamide
SMILESN#CCNC(=O)[C@@H](N)Cc1cc(I)c(O)c(I)c1
InChIInChI=1S/C11H11I2N3O2/c12-7-3-6(4-8(13)10(7)17)5-9(15)11(18)16-2-1-14/h3-4,9,17H,2,5,15H2,(H,16,18)/t9-/m0/s1
InChIKeyMKXZTEXMMZXJPW-VIFPVBQESA-N
XLogP1.11
TPSA99.14 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.04
LogP ≤ 51.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-[2-amino-3-(cyanomethylamino)-3-oxopropyl]-2,6-diiodophenyl] methanesulfonate
CID 91443950
(2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]-N-pentylpropanamide
CID 173414328
[[(2S)-2-amino-3-(4-hydroxy-3,5-diiodophenyl)propanoyl]-(cyanomethyl)amino]methanesulfonic acid
CID 91208454
(2S)-2-amino-N-(cyanomethyl)-3-(2,6-difluorophenyl)propanamide
CID 87913019
CID 158501732
CID 158501732
disodium;(2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoic acid;hydride
CID 173056053
N-[(2S)-1-(cyanomethylamino)-3-(4-hydroxy-3,5-diiodophenyl)-1-oxopropan-2-yl]-4-(trifluoromethoxy)benzamide
CID 11671928
[(2R)-3-(4-hydroxy-3,5-diiodophenyl)-1-methoxy-1-oxopropan-2-yl]azanium
CID 76764107
4-[(2S)-2-amino-2-carboxyethyl]-2,6-diiodophenolate
CID 102445950
3-(4-acetamido-3-iodophenyl)-2-aminopropanoic acid
CID 571893
methyl 2-amino-3-(4-hydroxy-3-iodophenyl)propanoate;hydrochloride
CID 19873283
(2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoic acid;sulfamic acid
CID 70693177

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-(cyanomethyl)-3-(4-hydroxy-3,5-diiodophenyl)propanamide?
The IUPAC name of (2S)-2-amino-N-(cyanomethyl)-3-(4-hydroxy-3,5-diiodophenyl)propanamide (CID 86602270) is (2S)-2-amino-N-(cyanomethyl)-3-(4-hydroxy-3,5-diiodophenyl)propanamide.
What is the SMILES notation for (2S)-2-amino-N-(cyanomethyl)-3-(4-hydroxy-3,5-diiodophenyl)propanamide?
The canonical SMILES for (2S)-2-amino-N-(cyanomethyl)-3-(4-hydroxy-3,5-diiodophenyl)propanamide is N#CCNC(=O)[C@@H](N)Cc1cc(I)c(O)c(I)c1.
What is the InChIKey of (2S)-2-amino-N-(cyanomethyl)-3-(4-hydroxy-3,5-diiodophenyl)propanamide?
The InChIKey is MKXZTEXMMZXJPW-VIFPVBQESA-N. The full InChI is InChI=1S/C11H11I2N3O2/c12-7-3-6(4-8(13)10(7)17)5-9(15)11(18)16-2-1-14/h3-4,9,17H,2,5,15H2,(H,16,18)/t9-/m0/s1.
What are the key properties of (2S)-2-amino-N-(cyanomethyl)-3-(4-hydroxy-3,5-diiodophenyl)propanamide?
(2S)-2-amino-N-(cyanomethyl)-3-(4-hydroxy-3,5-diiodophenyl)propanamide has a molecular weight of 471.04 g/mol, XLogP of 1.11, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-(cyanomethyl)-3-(4-hydroxy-3,5-diiodophenyl)propanamide is sourced from PubChem (CID 86602270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).