(2S)-3-[4-[2-[(2,4-difluorophenyl)methyl-octylamino]-2-oxoethoxy]phenyl]-2-ethoxypropanoic acid

C28H37F2NO5 — CID 11156404

IUPAC(2S)-3-[4-[2-[(2,4-difluorophenyl)methyl-octylamino]-2-oxoethoxy]phenyl]-2-ethoxypropanoic acid
SMILESCCCCCCCCN(Cc1ccc(F)cc1F)C(=O)COc1ccc(C[C@H](OCC)C(=O)O)cc1
InChIInChI=1S/C28H37F2NO5/c1-3-5-6-7-8-9-16-31(19-22-12-13-23(29)18-25(22)30)27(32)20-36-24-14-10-21(11-15-24)17-26(28(33)34)35-4-2/h10-15,18,26H,3-9,16-17,19-20H2,1-2H3,(H,33,34)/t26-/m0/s1
InChIKeyDYPLGSPYECRVDY-SANMLTNESA-N
MW505.60 g/mol
LogP5.77
Rot. Bonds17

About (2S)-3-[4-[2-[(2,4-difluorophenyl)methyl-octylamino]-2-oxoethoxy]phenyl]-2-ethoxypropanoic acid

(2S)-3-[4-[2-[(2,4-difluorophenyl)methyl-octylamino]-2-oxoethoxy]phenyl]-2-ethoxypropanoic acid (PubChem CID 11156404) has the molecular formula C28H37F2NO5 and a molecular weight of 505.60 g/mol. Its IUPAC name is (2S)-3-[4-[2-[(2,4-difluorophenyl)methyl-octylamino]-2-oxoethoxy]phenyl]-2-ethoxypropanoic acid.

Molecular Properties

Compound Name(2S)-3-[4-[2-[(2,4-difluorophenyl)methyl-octylamino]-2-oxoethoxy]phenyl]-2-ethoxypropanoic acid
PubChem CID11156404
Molecular FormulaC28H37F2NO5
Molecular Weight505.60 g/mol
Exact Mass505.26
IUPAC Name(2S)-3-[4-[2-[(2,4-difluorophenyl)methyl-octylamino]-2-oxoethoxy]phenyl]-2-ethoxypropanoic acid
SMILESCCCCCCCCN(Cc1ccc(F)cc1F)C(=O)COc1ccc(C[C@H](OCC)C(=O)O)cc1
InChIInChI=1S/C28H37F2NO5/c1-3-5-6-7-8-9-16-31(19-22-12-13-23(29)18-25(22)30)27(32)20-36-24-14-10-21(11-15-24)17-26(28(33)34)35-4-2/h10-15,18,26H,3-9,16-17,19-20H2,1-2H3,(H,33,34)/t26-/m0/s1
InChIKeyDYPLGSPYECRVDY-SANMLTNESA-N
XLogP5.77
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.60
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-[2-[(2,4-difluorophenyl)methyl-octylamino]-2-oxoethoxy]phenyl]-2-ethoxypropanoic acid?
The IUPAC name of (2S)-3-[4-[2-[(2,4-difluorophenyl)methyl-octylamino]-2-oxoethoxy]phenyl]-2-ethoxypropanoic acid (CID 11156404) is (2S)-3-[4-[2-[(2,4-difluorophenyl)methyl-octylamino]-2-oxoethoxy]phenyl]-2-ethoxypropanoic acid.
What is the SMILES notation for (2S)-3-[4-[2-[(2,4-difluorophenyl)methyl-octylamino]-2-oxoethoxy]phenyl]-2-ethoxypropanoic acid?
The canonical SMILES for (2S)-3-[4-[2-[(2,4-difluorophenyl)methyl-octylamino]-2-oxoethoxy]phenyl]-2-ethoxypropanoic acid is CCCCCCCCN(Cc1ccc(F)cc1F)C(=O)COc1ccc(C[C@H](OCC)C(=O)O)cc1.
What is the InChIKey of (2S)-3-[4-[2-[(2,4-difluorophenyl)methyl-octylamino]-2-oxoethoxy]phenyl]-2-ethoxypropanoic acid?
The InChIKey is DYPLGSPYECRVDY-SANMLTNESA-N. The full InChI is InChI=1S/C28H37F2NO5/c1-3-5-6-7-8-9-16-31(19-22-12-13-23(29)18-25(22)30)27(32)20-36-24-14-10-21(11-15-24)17-26(28(33)34)35-4-2/h10-15,18,26H,3-9,16-17,19-20H2,1-2H3,(H,33,34)/t26-/m0/s1.
What are the key properties of (2S)-3-[4-[2-[(2,4-difluorophenyl)methyl-octylamino]-2-oxoethoxy]phenyl]-2-ethoxypropanoic acid?
(2S)-3-[4-[2-[(2,4-difluorophenyl)methyl-octylamino]-2-oxoethoxy]phenyl]-2-ethoxypropanoic acid has a molecular weight of 505.60 g/mol, XLogP of 5.77, 17 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-[2-[(2,4-difluorophenyl)methyl-octylamino]-2-oxoethoxy]phenyl]-2-ethoxypropanoic acid is sourced from PubChem (CID 11156404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).