(2R)-3-(4-hydroxy-3-iodophenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid

C15H20INO5 — CID 11112614

IUPAC(2R)-3-(4-hydroxy-3-iodophenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
SMILESCN(C(=O)OC(C)(C)C)[C@H](Cc1ccc(O)c(I)c1)C(=O)O
InChIInChI=1S/C15H20INO5/c1-15(2,3)22-14(21)17(4)11(13(19)20)8-9-5-6-12(18)10(16)7-9/h5-7,11,18H,8H2,1-4H3,(H,19,20)/t11-/m1/s1
InChIKeyATLIFALKISNMCG-LLVKDONJSA-N
MW421.23 g/mol
LogP2.86
Rot. Bonds4

About (2R)-3-(4-hydroxy-3-iodophenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid

(2R)-3-(4-hydroxy-3-iodophenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid (PubChem CID 11112614) has the molecular formula C15H20INO5 and a molecular weight of 421.23 g/mol. Its IUPAC name is (2R)-3-(4-hydroxy-3-iodophenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(2R)-3-(4-hydroxy-3-iodophenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
PubChem CID11112614
Molecular FormulaC15H20INO5
Molecular Weight421.23 g/mol
Exact Mass421.04
IUPAC Name(2R)-3-(4-hydroxy-3-iodophenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
SMILESCN(C(=O)OC(C)(C)C)[C@H](Cc1ccc(O)c(I)c1)C(=O)O
InChIInChI=1S/C15H20INO5/c1-15(2,3)22-14(21)17(4)11(13(19)20)8-9-5-6-12(18)10(16)7-9/h5-7,11,18H,8H2,1-4H3,(H,19,20)/t11-/m1/s1
InChIKeyATLIFALKISNMCG-LLVKDONJSA-N
XLogP2.86
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.23
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(4-iodophenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 22327028
(2R)-3-(4-hydroxyphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 7010681
3-(4-tert-butylphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 137360249
3-(4-aminophenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 175152142
2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-sulfanylphenyl)propanoic acid
CID 71243392
3-(4-ethoxyphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 163151307
(2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(3-nitrophenyl)propanoic acid
CID 25232734
(2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 7010683
(2S)-3-(4-tert-butylphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid;methane;methyl (2S)-3-(4-tert-butylphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 160621440
(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridin-3-ylpropanoic acid
CID 69352582
(2R)-3-[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]phenyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 135872766
(2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 54499711

Frequently Asked Questions

What is the IUPAC name of (2R)-3-(4-hydroxy-3-iodophenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid?
The IUPAC name of (2R)-3-(4-hydroxy-3-iodophenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid (CID 11112614) is (2R)-3-(4-hydroxy-3-iodophenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid.
What is the SMILES notation for (2R)-3-(4-hydroxy-3-iodophenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid?
The canonical SMILES for (2R)-3-(4-hydroxy-3-iodophenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid is CN(C(=O)OC(C)(C)C)[C@H](Cc1ccc(O)c(I)c1)C(=O)O.
What is the InChIKey of (2R)-3-(4-hydroxy-3-iodophenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid?
The InChIKey is ATLIFALKISNMCG-LLVKDONJSA-N. The full InChI is InChI=1S/C15H20INO5/c1-15(2,3)22-14(21)17(4)11(13(19)20)8-9-5-6-12(18)10(16)7-9/h5-7,11,18H,8H2,1-4H3,(H,19,20)/t11-/m1/s1.
What are the key properties of (2R)-3-(4-hydroxy-3-iodophenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid?
(2R)-3-(4-hydroxy-3-iodophenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid has a molecular weight of 421.23 g/mol, XLogP of 2.86, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(4-hydroxy-3-iodophenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid is sourced from PubChem (CID 11112614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).