(2S)-2-amino-3-(3-iodo-4-oxidophenyl)propanoate

C9H8INO3-2 — CID 76763815

IUPAC(2S)-2-amino-3-(3-iodo-4-oxidophenyl)propanoate
SMILESN[C@@H](Cc1ccc([O-])c(I)c1)C(=O)[O-]
InChIInChI=1S/C9H10INO3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,11H2,(H,13,14)/p-2/t7-/m0/s1
InChIKeyUQTZMGFTRHFAAM-ZETCQYMHSA-L
MW305.07 g/mol
LogP-1.02
Rot. Bonds3

About (2S)-2-amino-3-(3-iodo-4-oxidophenyl)propanoate

(2S)-2-amino-3-(3-iodo-4-oxidophenyl)propanoate (PubChem CID 76763815) has the molecular formula C9H8INO3-2 and a molecular weight of 305.07 g/mol. Its IUPAC name is (2S)-2-amino-3-(3-iodo-4-oxidophenyl)propanoate.

Molecular Properties

Compound Name(2S)-2-amino-3-(3-iodo-4-oxidophenyl)propanoate
PubChem CID76763815
Molecular FormulaC9H8INO3-2
Molecular Weight305.07 g/mol
Exact Mass304.96
IUPAC Name(2S)-2-amino-3-(3-iodo-4-oxidophenyl)propanoate
SMILESN[C@@H](Cc1ccc([O-])c(I)c1)C(=O)[O-]
InChIInChI=1S/C9H10INO3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,11H2,(H,13,14)/p-2/t7-/m0/s1
InChIKeyUQTZMGFTRHFAAM-ZETCQYMHSA-L
XLogP-1.02
TPSA89.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.07
LogP ≤ 5-1.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tris((2S)-2-amino-3-(4-hydroxyphenyl)propanoate);gold(3+)
CID 173365455
2-amino-3-(3-hydroxyphenyl)propanoate
CID 22492054
sodium (2S)-2-amino-3-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]propanoate
CID 69045050
copper bis((2S)-2-amino-3-phenylpropanoate)
CID 12989540
potassium 2-amino-3-phenylpropanoate
CID 23692488
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-N-(cyanomethyl)-3-(4-hydroxy-3,5-diiodophenyl)propanamide
CID 86602270
2-amino-3-[4-(3,4-diaminopentyl)phenyl]propanoate
CID 143501847
sodium (2S)-2-amino-3-(4-sulfooxyphenyl)propanoate
CID 90477918
4-acetyl-2-iodophenolate
CID 154609369

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(3-iodo-4-oxidophenyl)propanoate?
The IUPAC name of (2S)-2-amino-3-(3-iodo-4-oxidophenyl)propanoate (CID 76763815) is (2S)-2-amino-3-(3-iodo-4-oxidophenyl)propanoate.
What is the SMILES notation for (2S)-2-amino-3-(3-iodo-4-oxidophenyl)propanoate?
The canonical SMILES for (2S)-2-amino-3-(3-iodo-4-oxidophenyl)propanoate is N[C@@H](Cc1ccc([O-])c(I)c1)C(=O)[O-].
What is the InChIKey of (2S)-2-amino-3-(3-iodo-4-oxidophenyl)propanoate?
The InChIKey is UQTZMGFTRHFAAM-ZETCQYMHSA-L. The full InChI is InChI=1S/C9H10INO3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,11H2,(H,13,14)/p-2/t7-/m0/s1.
What are the key properties of (2S)-2-amino-3-(3-iodo-4-oxidophenyl)propanoate?
(2S)-2-amino-3-(3-iodo-4-oxidophenyl)propanoate has a molecular weight of 305.07 g/mol, XLogP of -1.02, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(3-iodo-4-oxidophenyl)propanoate is sourced from PubChem (CID 76763815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).