2-[[(2R,5S,6S)-6-[5-[difluoro(iodo)methyl]-2-methylphenyl]-5-[(1R)-1-phenylpropyl]oxan-2-yl]methylamino]acetic acid

C25H30F2INO3 — CID 163990838

IUPAC2-[[(2R,5S,6S)-6-[5-[difluoro(iodo)methyl]-2-methylphenyl]-5-[(1R)-1-phenylpropyl]oxan-2-yl]methylamino]acetic acid
SMILESCC[C@@H](c1ccccc1)[C@@H]1CC[C@H](CNCC(=O)O)O[C@@H]1c1cc(C(F)(F)I)ccc1C
InChIInChI=1S/C25H30F2INO3/c1-3-20(17-7-5-4-6-8-17)21-12-11-19(14-29-15-23(30)31)32-24(21)22-13-18(25(26,27)28)10-9-16(22)2/h4-10,13,19-21,24,29H,3,11-12,14-15H2,1-2H3,(H,30,31)/t19-,20+,21+,24+/m1/s1
InChIKeyUAMNUDFTXSBQBS-XBJMDHIQSA-N
MW557.42 g/mol
LogP6.18
Rot. Bonds9

About 2-[[(2R,5S,6S)-6-[5-[difluoro(iodo)methyl]-2-methylphenyl]-5-[(1R)-1-phenylpropyl]oxan-2-yl]methylamino]acetic acid

2-[[(2R,5S,6S)-6-[5-[difluoro(iodo)methyl]-2-methylphenyl]-5-[(1R)-1-phenylpropyl]oxan-2-yl]methylamino]acetic acid (PubChem CID 163990838) has the molecular formula C25H30F2INO3 and a molecular weight of 557.42 g/mol. Its IUPAC name is 2-[[(2R,5S,6S)-6-[5-[difluoro(iodo)methyl]-2-methylphenyl]-5-[(1R)-1-phenylpropyl]oxan-2-yl]methylamino]acetic acid.

Molecular Properties

Compound Name2-[[(2R,5S,6S)-6-[5-[difluoro(iodo)methyl]-2-methylphenyl]-5-[(1R)-1-phenylpropyl]oxan-2-yl]methylamino]acetic acid
PubChem CID163990838
Molecular FormulaC25H30F2INO3
Molecular Weight557.42 g/mol
Exact Mass557.12
IUPAC Name2-[[(2R,5S,6S)-6-[5-[difluoro(iodo)methyl]-2-methylphenyl]-5-[(1R)-1-phenylpropyl]oxan-2-yl]methylamino]acetic acid
SMILESCC[C@@H](c1ccccc1)[C@@H]1CC[C@H](CNCC(=O)O)O[C@@H]1c1cc(C(F)(F)I)ccc1C
InChIInChI=1S/C25H30F2INO3/c1-3-20(17-7-5-4-6-8-17)21-12-11-19(14-29-15-23(30)31)32-24(21)22-13-18(25(26,27)28)10-9-16(22)2/h4-10,13,19-21,24,29H,3,11-12,14-15H2,1-2H3,(H,30,31)/t19-,20+,21+,24+/m1/s1
InChIKeyUAMNUDFTXSBQBS-XBJMDHIQSA-N
XLogP6.18
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.42
LogP ≤ 56.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2R,5S,6S)-6-[5-[difluoro(iodo)methyl]-2-methylphenyl]-5-[(1R)-1-phenylpropyl]oxan-2-yl]methylamino]acetic acid?
The IUPAC name of 2-[[(2R,5S,6S)-6-[5-[difluoro(iodo)methyl]-2-methylphenyl]-5-[(1R)-1-phenylpropyl]oxan-2-yl]methylamino]acetic acid (CID 163990838) is 2-[[(2R,5S,6S)-6-[5-[difluoro(iodo)methyl]-2-methylphenyl]-5-[(1R)-1-phenylpropyl]oxan-2-yl]methylamino]acetic acid.
What is the SMILES notation for 2-[[(2R,5S,6S)-6-[5-[difluoro(iodo)methyl]-2-methylphenyl]-5-[(1R)-1-phenylpropyl]oxan-2-yl]methylamino]acetic acid?
The canonical SMILES for 2-[[(2R,5S,6S)-6-[5-[difluoro(iodo)methyl]-2-methylphenyl]-5-[(1R)-1-phenylpropyl]oxan-2-yl]methylamino]acetic acid is CC[C@@H](c1ccccc1)[C@@H]1CC[C@H](CNCC(=O)O)O[C@@H]1c1cc(C(F)(F)I)ccc1C.
What is the InChIKey of 2-[[(2R,5S,6S)-6-[5-[difluoro(iodo)methyl]-2-methylphenyl]-5-[(1R)-1-phenylpropyl]oxan-2-yl]methylamino]acetic acid?
The InChIKey is UAMNUDFTXSBQBS-XBJMDHIQSA-N. The full InChI is InChI=1S/C25H30F2INO3/c1-3-20(17-7-5-4-6-8-17)21-12-11-19(14-29-15-23(30)31)32-24(21)22-13-18(25(26,27)28)10-9-16(22)2/h4-10,13,19-21,24,29H,3,11-12,14-15H2,1-2H3,(H,30,31)/t19-,20+,21+,24+/m1/s1.
What are the key properties of 2-[[(2R,5S,6S)-6-[5-[difluoro(iodo)methyl]-2-methylphenyl]-5-[(1R)-1-phenylpropyl]oxan-2-yl]methylamino]acetic acid?
2-[[(2R,5S,6S)-6-[5-[difluoro(iodo)methyl]-2-methylphenyl]-5-[(1R)-1-phenylpropyl]oxan-2-yl]methylamino]acetic acid has a molecular weight of 557.42 g/mol, XLogP of 6.18, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R,5S,6S)-6-[5-[difluoro(iodo)methyl]-2-methylphenyl]-5-[(1R)-1-phenylpropyl]oxan-2-yl]methylamino]acetic acid is sourced from PubChem (CID 163990838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).