(2S)-2-ethoxy-3-[4-[2-[hexyl(2-phenylethyl)amino]-2-oxoethoxy]phenyl]propanoic acid

C27H37NO5 — CID 10238524

IUPAC(2S)-2-ethoxy-3-[4-[2-[hexyl(2-phenylethyl)amino]-2-oxoethoxy]phenyl]propanoic acid
SMILESCCCCCCN(CCc1ccccc1)C(=O)COc1ccc(C[C@H](OCC)C(=O)O)cc1
InChIInChI=1S/C27H37NO5/c1-3-5-6-10-18-28(19-17-22-11-8-7-9-12-22)26(29)21-33-24-15-13-23(14-16-24)20-25(27(30)31)32-4-2/h7-9,11-16,25H,3-6,10,17-21H2,1-2H3,(H,30,31)/t25-/m0/s1
InChIKeyVFYAWARECOZRBD-VWLOTQADSA-N
MW455.60 g/mol
LogP4.75
Rot. Bonds16

About (2S)-2-ethoxy-3-[4-[2-[hexyl(2-phenylethyl)amino]-2-oxoethoxy]phenyl]propanoic acid

(2S)-2-ethoxy-3-[4-[2-[hexyl(2-phenylethyl)amino]-2-oxoethoxy]phenyl]propanoic acid (PubChem CID 10238524) has the molecular formula C27H37NO5 and a molecular weight of 455.60 g/mol. Its IUPAC name is (2S)-2-ethoxy-3-[4-[2-[hexyl(2-phenylethyl)amino]-2-oxoethoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-ethoxy-3-[4-[2-[hexyl(2-phenylethyl)amino]-2-oxoethoxy]phenyl]propanoic acid
PubChem CID10238524
Molecular FormulaC27H37NO5
Molecular Weight455.60 g/mol
Exact Mass455.27
IUPAC Name(2S)-2-ethoxy-3-[4-[2-[hexyl(2-phenylethyl)amino]-2-oxoethoxy]phenyl]propanoic acid
SMILESCCCCCCN(CCc1ccccc1)C(=O)COc1ccc(C[C@H](OCC)C(=O)O)cc1
InChIInChI=1S/C27H37NO5/c1-3-5-6-10-18-28(19-17-22-11-8-7-9-12-22)26(29)21-33-24-15-13-23(14-16-24)20-25(27(30)31)32-4-2/h7-9,11-16,25H,3-6,10,17-21H2,1-2H3,(H,30,31)/t25-/m0/s1
InChIKeyVFYAWARECOZRBD-VWLOTQADSA-N
XLogP4.75
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.60
LogP ≤ 54.75
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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Related Compounds

3-ethoxy-3-[4-[2-[hexyl(2-phenylethyl)amino]-2-oxoethoxy]phenyl]propanoic acid
CID 69393019
(2R)-2-ethoxy-3-[4-[2-[heptyl-[2-(4-methylphenyl)acetyl]amino]ethyl]phenyl]propanoic acid
CID 10276770
(2R)-2-ethoxy-3-[4-[2-[heptyl(phenylmethoxycarbonyl)amino]ethoxy]phenyl]propanoic acid
CID 12001958
2-ethoxy-3-[4-[2-[hexyl(phenylmethoxycarbonyl)amino]ethoxy]phenyl]propanoic acid
CID 22232267
(2S)-2-ethoxy-3-[4-[2-[hexyl(2-phenylethyl)arsanyl]-2-oxoethoxy]phenyl]propanoic acid
CID 87791105
3-[4-[2-[benzylcarbamoyl(octyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22230662
(2S)-3-[4-[2-[(2,4-difluorophenyl)methyl-nonylamino]-2-oxoethoxy]phenyl]-2-ethoxypropanoic acid
CID 11466514
(2S)-3-[4-[2-[butyl-[(4-propan-2-ylphenyl)methyl]amino]-2-oxoethoxy]phenyl]-2-ethoxypropanoic acid
CID 11363054
2-ethoxy-3-[4-[2-[heptyl(methoxycarbonyl)amino]ethoxy]phenyl]propanoic acid
CID 12002044
2-ethoxy-3-[4-[2-[ethoxycarbonyl(octyl)amino]ethoxy]phenyl]propanoic acid
CID 22233587
2-ethoxy-3-[4-(2-phenylethoxy)phenyl]propanoic acid
CID 72556449
(2S)-3-[4-[2-[benzyl(methyl)amino]-2-oxoethoxy]phenyl]-2-ethoxypropanoic acid
CID 11187872

Frequently Asked Questions

What is the IUPAC name of (2S)-2-ethoxy-3-[4-[2-[hexyl(2-phenylethyl)amino]-2-oxoethoxy]phenyl]propanoic acid?
The IUPAC name of (2S)-2-ethoxy-3-[4-[2-[hexyl(2-phenylethyl)amino]-2-oxoethoxy]phenyl]propanoic acid (CID 10238524) is (2S)-2-ethoxy-3-[4-[2-[hexyl(2-phenylethyl)amino]-2-oxoethoxy]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-ethoxy-3-[4-[2-[hexyl(2-phenylethyl)amino]-2-oxoethoxy]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-ethoxy-3-[4-[2-[hexyl(2-phenylethyl)amino]-2-oxoethoxy]phenyl]propanoic acid is CCCCCCN(CCc1ccccc1)C(=O)COc1ccc(C[C@H](OCC)C(=O)O)cc1.
What is the InChIKey of (2S)-2-ethoxy-3-[4-[2-[hexyl(2-phenylethyl)amino]-2-oxoethoxy]phenyl]propanoic acid?
The InChIKey is VFYAWARECOZRBD-VWLOTQADSA-N. The full InChI is InChI=1S/C27H37NO5/c1-3-5-6-10-18-28(19-17-22-11-8-7-9-12-22)26(29)21-33-24-15-13-23(14-16-24)20-25(27(30)31)32-4-2/h7-9,11-16,25H,3-6,10,17-21H2,1-2H3,(H,30,31)/t25-/m0/s1.
What are the key properties of (2S)-2-ethoxy-3-[4-[2-[hexyl(2-phenylethyl)amino]-2-oxoethoxy]phenyl]propanoic acid?
(2S)-2-ethoxy-3-[4-[2-[hexyl(2-phenylethyl)amino]-2-oxoethoxy]phenyl]propanoic acid has a molecular weight of 455.60 g/mol, XLogP of 4.75, 16 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-ethoxy-3-[4-[2-[hexyl(2-phenylethyl)amino]-2-oxoethoxy]phenyl]propanoic acid is sourced from PubChem (CID 10238524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).