3-(4-hydroxyphenyl)-2-(iodoamino)propanoic acid;prop-2-enyl hydrogen carbonate

C13H16INO6 — CID 174964607

IUPAC3-(4-hydroxyphenyl)-2-(iodoamino)propanoic acid;prop-2-enyl hydrogen carbonate
SMILESC=CCOC(=O)O.O=C(O)C(Cc1ccc(O)cc1)NI
InChIInChI=1S/C9H10INO3.C4H6O3/c10-11-8(9(13)14)5-6-1-3-7(12)4-2-6;1-2-3-7-4(5)6/h1-4,8,11-12H,5H2,(H,13,14);2H,1,3H2,(H,5,6)
InChIKeyMDWALNHPHOASDH-UHFFFAOYSA-N
MW409.18 g/mol
LogP2.19
Rot. Bonds6

About 3-(4-hydroxyphenyl)-2-(iodoamino)propanoic acid;prop-2-enyl hydrogen carbonate

3-(4-hydroxyphenyl)-2-(iodoamino)propanoic acid;prop-2-enyl hydrogen carbonate (PubChem CID 174964607) has the molecular formula C13H16INO6 and a molecular weight of 409.18 g/mol. Its IUPAC name is 3-(4-hydroxyphenyl)-2-(iodoamino)propanoic acid;prop-2-enyl hydrogen carbonate.

Molecular Properties

Compound Name3-(4-hydroxyphenyl)-2-(iodoamino)propanoic acid;prop-2-enyl hydrogen carbonate
PubChem CID174964607
Molecular FormulaC13H16INO6
Molecular Weight409.18 g/mol
Exact Mass409.00
IUPAC Name3-(4-hydroxyphenyl)-2-(iodoamino)propanoic acid;prop-2-enyl hydrogen carbonate
SMILESC=CCOC(=O)O.O=C(O)C(Cc1ccc(O)cc1)NI
InChIInChI=1S/C9H10INO3.C4H6O3/c10-11-8(9(13)14)5-6-1-3-7(12)4-2-6;1-2-3-7-4(5)6/h1-4,8,11-12H,5H2,(H,13,14);2H,1,3H2,(H,5,6)
InChIKeyMDWALNHPHOASDH-UHFFFAOYSA-N
XLogP2.19
TPSA116.09 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.18
LogP ≤ 52.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-3-[4-(4-hydroxyphenoxy)phenyl]-2-(iodoamino)propanoic acid
CID 22833547
carbonic acid;prop-2-enyl 3-(4-hydroxyphenyl)-2-[3-(4-hydroxyphenyl)propanoylamino]propanoate
CID 137423914
(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;3-prop-2-enoxyprop-1-ene
CID 67555017
prop-2-enyl (2S)-2-amino-3-(4-hydroxyphenyl)propanoate;hydrochloride
CID 138991803
[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]astatine
CID 175700349
prop-2-enyl (2S)-2-[(1-aminocyclopentanecarbonyl)amino]-3-(4-hydroxyphenyl)propanoate
CID 10496804
(2R)-2-[[(2S)-2-aminopropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 13017548
prop-2-enyl 3-phenyl-2-(phenylmethoxyamino)propanoate
CID 87946650
(2R)-3-(4-hydroxyphenyl)-2-(methylamino)propanoic acid;hydrochloride
CID 56845306
2-(2-aminopropanoylamino)-3-(4-hydroxyphenyl)propanoic acid;hydrochloride
CID 171150433
(2S)-2-[(3-amino-2-methylpropanoyl)amino]-3-(4-hydroxyphenyl)propanoic acid
CID 55104944
butane;3-(4-hydroxyphenyl)-2-(prop-2-enylsulfonylamino)propanoic acid
CID 174298948

Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxyphenyl)-2-(iodoamino)propanoic acid;prop-2-enyl hydrogen carbonate?
The IUPAC name of 3-(4-hydroxyphenyl)-2-(iodoamino)propanoic acid;prop-2-enyl hydrogen carbonate (CID 174964607) is 3-(4-hydroxyphenyl)-2-(iodoamino)propanoic acid;prop-2-enyl hydrogen carbonate.
What is the SMILES notation for 3-(4-hydroxyphenyl)-2-(iodoamino)propanoic acid;prop-2-enyl hydrogen carbonate?
The canonical SMILES for 3-(4-hydroxyphenyl)-2-(iodoamino)propanoic acid;prop-2-enyl hydrogen carbonate is C=CCOC(=O)O.O=C(O)C(Cc1ccc(O)cc1)NI.
What is the InChIKey of 3-(4-hydroxyphenyl)-2-(iodoamino)propanoic acid;prop-2-enyl hydrogen carbonate?
The InChIKey is MDWALNHPHOASDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10INO3.C4H6O3/c10-11-8(9(13)14)5-6-1-3-7(12)4-2-6;1-2-3-7-4(5)6/h1-4,8,11-12H,5H2,(H,13,14);2H,1,3H2,(H,5,6).
What are the key properties of 3-(4-hydroxyphenyl)-2-(iodoamino)propanoic acid;prop-2-enyl hydrogen carbonate?
3-(4-hydroxyphenyl)-2-(iodoamino)propanoic acid;prop-2-enyl hydrogen carbonate has a molecular weight of 409.18 g/mol, XLogP of 2.19, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxyphenyl)-2-(iodoamino)propanoic acid;prop-2-enyl hydrogen carbonate is sourced from PubChem (CID 174964607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).