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

C24H29F2NO5 — CID 11362900

IUPAC(2S)-3-[4-[2-[butyl-[(2,4-difluorophenyl)methyl]amino]-2-oxoethoxy]phenyl]-2-ethoxypropanoic acid
SMILESCCCCN(Cc1ccc(F)cc1F)C(=O)COc1ccc(C[C@H](OCC)C(=O)O)cc1
InChIInChI=1S/C24H29F2NO5/c1-3-5-12-27(15-18-8-9-19(25)14-21(18)26)23(28)16-32-20-10-6-17(7-11-20)13-22(24(29)30)31-4-2/h6-11,14,22H,3-5,12-13,15-16H2,1-2H3,(H,29,30)/t22-/m0/s1
InChIKeyPBSKSQLGDMRSKJ-QFIPXVFZSA-N
MW449.49 g/mol
LogP4.20
Rot. Bonds13

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

(2S)-3-[4-[2-[butyl-[(2,4-difluorophenyl)methyl]amino]-2-oxoethoxy]phenyl]-2-ethoxypropanoic acid (PubChem CID 11362900) has the molecular formula C24H29F2NO5 and a molecular weight of 449.49 g/mol. Its IUPAC name is (2S)-3-[4-[2-[butyl-[(2,4-difluorophenyl)methyl]amino]-2-oxoethoxy]phenyl]-2-ethoxypropanoic acid.

Molecular Properties

Compound Name(2S)-3-[4-[2-[butyl-[(2,4-difluorophenyl)methyl]amino]-2-oxoethoxy]phenyl]-2-ethoxypropanoic acid
PubChem CID11362900
Molecular FormulaC24H29F2NO5
Molecular Weight449.49 g/mol
Exact Mass449.20
IUPAC Name(2S)-3-[4-[2-[butyl-[(2,4-difluorophenyl)methyl]amino]-2-oxoethoxy]phenyl]-2-ethoxypropanoic acid
SMILESCCCCN(Cc1ccc(F)cc1F)C(=O)COc1ccc(C[C@H](OCC)C(=O)O)cc1
InChIInChI=1S/C24H29F2NO5/c1-3-5-12-27(15-18-8-9-19(25)14-21(18)26)23(28)16-32-20-10-6-17(7-11-20)13-22(24(29)30)31-4-2/h6-11,14,22H,3-5,12-13,15-16H2,1-2H3,(H,29,30)/t22-/m0/s1
InChIKeyPBSKSQLGDMRSKJ-QFIPXVFZSA-N
XLogP4.20
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.49
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-[2-[butyl-[(2,4-difluorophenyl)methyl]amino]-2-oxoethoxy]phenyl]-2-ethoxypropanoic acid?
The IUPAC name of (2S)-3-[4-[2-[butyl-[(2,4-difluorophenyl)methyl]amino]-2-oxoethoxy]phenyl]-2-ethoxypropanoic acid (CID 11362900) is (2S)-3-[4-[2-[butyl-[(2,4-difluorophenyl)methyl]amino]-2-oxoethoxy]phenyl]-2-ethoxypropanoic acid.
What is the SMILES notation for (2S)-3-[4-[2-[butyl-[(2,4-difluorophenyl)methyl]amino]-2-oxoethoxy]phenyl]-2-ethoxypropanoic acid?
The canonical SMILES for (2S)-3-[4-[2-[butyl-[(2,4-difluorophenyl)methyl]amino]-2-oxoethoxy]phenyl]-2-ethoxypropanoic acid is CCCCN(Cc1ccc(F)cc1F)C(=O)COc1ccc(C[C@H](OCC)C(=O)O)cc1.
What is the InChIKey of (2S)-3-[4-[2-[butyl-[(2,4-difluorophenyl)methyl]amino]-2-oxoethoxy]phenyl]-2-ethoxypropanoic acid?
The InChIKey is PBSKSQLGDMRSKJ-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H29F2NO5/c1-3-5-12-27(15-18-8-9-19(25)14-21(18)26)23(28)16-32-20-10-6-17(7-11-20)13-22(24(29)30)31-4-2/h6-11,14,22H,3-5,12-13,15-16H2,1-2H3,(H,29,30)/t22-/m0/s1.
What are the key properties of (2S)-3-[4-[2-[butyl-[(2,4-difluorophenyl)methyl]amino]-2-oxoethoxy]phenyl]-2-ethoxypropanoic acid?
(2S)-3-[4-[2-[butyl-[(2,4-difluorophenyl)methyl]amino]-2-oxoethoxy]phenyl]-2-ethoxypropanoic acid has a molecular weight of 449.49 g/mol, XLogP of 4.20, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-[2-[butyl-[(2,4-difluorophenyl)methyl]amino]-2-oxoethoxy]phenyl]-2-ethoxypropanoic acid is sourced from PubChem (CID 11362900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).