(2S)-2-(diiodoamino)-3-(4-hydroxyphenyl)propanoic acid;methane

C10H13I2NO3 — CID 118519695

IUPAC(2S)-2-(diiodoamino)-3-(4-hydroxyphenyl)propanoic acid;methane
SMILESC.O=C(O)[C@H](Cc1ccc(O)cc1)N(I)I
InChIInChI=1S/C9H9I2NO3.CH4/c10-12(11)8(9(14)15)5-6-1-3-7(13)4-2-6;/h1-4,8,13H,5H2,(H,14,15);1H4/t8-;/m0./s1
InChIKeyXWIIIRQDLFCRPT-QRPNPIFTSA-N
MW449.03 g/mol
LogP3.03
Rot. Bonds4

About (2S)-2-(diiodoamino)-3-(4-hydroxyphenyl)propanoic acid;methane

(2S)-2-(diiodoamino)-3-(4-hydroxyphenyl)propanoic acid;methane (PubChem CID 118519695) has the molecular formula C10H13I2NO3 and a molecular weight of 449.03 g/mol. Its IUPAC name is (2S)-2-(diiodoamino)-3-(4-hydroxyphenyl)propanoic acid;methane.

Molecular Properties

Compound Name(2S)-2-(diiodoamino)-3-(4-hydroxyphenyl)propanoic acid;methane
PubChem CID118519695
Molecular FormulaC10H13I2NO3
Molecular Weight449.03 g/mol
Exact Mass448.90
IUPAC Name(2S)-2-(diiodoamino)-3-(4-hydroxyphenyl)propanoic acid;methane
SMILESC.O=C(O)[C@H](Cc1ccc(O)cc1)N(I)I
InChIInChI=1S/C9H9I2NO3.CH4/c10-12(11)8(9(14)15)5-6-1-3-7(13)4-2-6;/h1-4,8,13H,5H2,(H,14,15);1H4/t8-;/m0./s1
InChIKeyXWIIIRQDLFCRPT-QRPNPIFTSA-N
XLogP3.03
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.03
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(dichloroamino)-3-(4-hydroxyphenyl)propanoic acid
CID 54511156
(2S)-2-[acetyl(amino)amino]-3-(4-hydroxyphenyl)propanoic acid
CID 173270660
2-(dibenzylamino)-3-(4-hydroxyphenyl)propanoic acid
CID 174607975
(2S)-2-[acetyl(ethyl)amino]-3-(4-hydroxyphenyl)propanoic acid
CID 54080128
(2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoic acid;bis(2-(diiodoamino)-3-(4-hydroxyphenyl)propanoic acid)
CID 87711475
2-[ethoxycarbonyl(methyl)amino]-3-(4-hydroxyphenyl)propanoic acid
CID 70070432
(2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 54499711
(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;hydrogen peroxide
CID 87135815
2-amino-3-(4-hydroxyphenyl)propanoic acid;λ2-plumbane
CID 175006953
(2S)-2-amino-3-(4-hydroxy(3,5-13C2)cyclohexa-1,3,5-trien-1-yl)propanoic acid
CID 162642143
2-[cyclohexyl(methyl)amino]-3-(4-hydroxyphenyl)propanoic acid
CID 174492426
(2R)-3-(4-hydroxyphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 7010681

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(diiodoamino)-3-(4-hydroxyphenyl)propanoic acid;methane?
The IUPAC name of (2S)-2-(diiodoamino)-3-(4-hydroxyphenyl)propanoic acid;methane (CID 118519695) is (2S)-2-(diiodoamino)-3-(4-hydroxyphenyl)propanoic acid;methane.
What is the SMILES notation for (2S)-2-(diiodoamino)-3-(4-hydroxyphenyl)propanoic acid;methane?
The canonical SMILES for (2S)-2-(diiodoamino)-3-(4-hydroxyphenyl)propanoic acid;methane is C.O=C(O)[C@H](Cc1ccc(O)cc1)N(I)I.
What is the InChIKey of (2S)-2-(diiodoamino)-3-(4-hydroxyphenyl)propanoic acid;methane?
The InChIKey is XWIIIRQDLFCRPT-QRPNPIFTSA-N. The full InChI is InChI=1S/C9H9I2NO3.CH4/c10-12(11)8(9(14)15)5-6-1-3-7(13)4-2-6;/h1-4,8,13H,5H2,(H,14,15);1H4/t8-;/m0./s1.
What are the key properties of (2S)-2-(diiodoamino)-3-(4-hydroxyphenyl)propanoic acid;methane?
(2S)-2-(diiodoamino)-3-(4-hydroxyphenyl)propanoic acid;methane has a molecular weight of 449.03 g/mol, XLogP of 3.03, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(diiodoamino)-3-(4-hydroxyphenyl)propanoic acid;methane is sourced from PubChem (CID 118519695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).