(2S)-3-[4-[(2R)-1-[2-(2-tert-butylphenyl)ethylamino]-1-oxopropan-2-yl]oxyphenyl]-2-ethoxypropanoic acid

C26H35NO5 — CID 10366032

IUPAC(2S)-3-[4-[(2R)-1-[2-(2-tert-butylphenyl)ethylamino]-1-oxopropan-2-yl]oxyphenyl]-2-ethoxypropanoic acid
SMILESCCO[C@@H](Cc1ccc(O[C@H](C)C(=O)NCCc2ccccc2C(C)(C)C)cc1)C(=O)O
InChIInChI=1S/C26H35NO5/c1-6-31-23(25(29)30)17-19-11-13-21(14-12-19)32-18(2)24(28)27-16-15-20-9-7-8-10-22(20)26(3,4)5/h7-14,18,23H,6,15-17H2,1-5H3,(H,27,28)(H,29,30)/t18-,23+/m1/s1
InChIKeyBVYYYJWOAPQHNZ-JPYJTQIMSA-N
MW441.57 g/mol
LogP4.14
Rot. Bonds11

About (2S)-3-[4-[(2R)-1-[2-(2-tert-butylphenyl)ethylamino]-1-oxopropan-2-yl]oxyphenyl]-2-ethoxypropanoic acid

(2S)-3-[4-[(2R)-1-[2-(2-tert-butylphenyl)ethylamino]-1-oxopropan-2-yl]oxyphenyl]-2-ethoxypropanoic acid (PubChem CID 10366032) has the molecular formula C26H35NO5 and a molecular weight of 441.57 g/mol. Its IUPAC name is (2S)-3-[4-[(2R)-1-[2-(2-tert-butylphenyl)ethylamino]-1-oxopropan-2-yl]oxyphenyl]-2-ethoxypropanoic acid.

Molecular Properties

Compound Name(2S)-3-[4-[(2R)-1-[2-(2-tert-butylphenyl)ethylamino]-1-oxopropan-2-yl]oxyphenyl]-2-ethoxypropanoic acid
PubChem CID10366032
Molecular FormulaC26H35NO5
Molecular Weight441.57 g/mol
Exact Mass441.25
IUPAC Name(2S)-3-[4-[(2R)-1-[2-(2-tert-butylphenyl)ethylamino]-1-oxopropan-2-yl]oxyphenyl]-2-ethoxypropanoic acid
SMILESCCO[C@@H](Cc1ccc(O[C@H](C)C(=O)NCCc2ccccc2C(C)(C)C)cc1)C(=O)O
InChIInChI=1S/C26H35NO5/c1-6-31-23(25(29)30)17-19-11-13-21(14-12-19)32-18(2)24(28)27-16-15-20-9-7-8-10-22(20)26(3,4)5/h7-14,18,23H,6,15-17H2,1-5H3,(H,27,28)(H,29,30)/t18-,23+/m1/s1
InChIKeyBVYYYJWOAPQHNZ-JPYJTQIMSA-N
XLogP4.14
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.57
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-ethoxy-3-[4-[(2R)-1-oxo-1-[[4-(trifluoromethyl)phenyl]methylamino]propan-2-yl]oxyphenyl]propanoic acid
CID 10048817
(2R)-3-[4-[1-[(4-tert-butylcyclohexyl)amino]-1-oxopropan-2-yl]oxyphenyl]-2-ethoxypropanoic acid
CID 69418224
(2S)-2-ethoxy-3-[4-[(2S)-1-[[3-fluoro-5-(trifluoromethyl)phenyl]methylamino]-1-oxopropan-2-yl]oxyphenyl]propanoic acid
CID 58646582
2-ethoxy-3-phenylpropanoic acid
CID 54403311
2-ethoxy-3-[4-(2-phenylethoxy)phenyl]propanoic acid
CID 72556449
2-ethoxy-3-(4-methoxyphenyl)propanoic acid
CID 11183680
(2R)-2-phenoxy-N-[2-[[(2R)-2-phenoxypropanoyl]amino]ethyl]propanamide
CID 7039405
(2S)-3-[4-[(3S)-4-[(4-tert-butylphenyl)methylamino]-3-phenyl-4-sulfanylidenebutyl]phenyl]-2-ethoxypropanoic acid
CID 25106616
2-(4-tert-butylphenoxy)-N-[2-(4-methoxyphenyl)ethyl]propanamide
CID 2960859
2-ethoxy-3-[4-[2-[4-(2-phenylpropan-2-yl)phenoxy]ethoxy]phenyl]propanoic acid
CID 141125240
(2S)-2-iodo-3-[4-[(2R)-1-oxo-1-[2-(4-phenoxyphenyl)ethylamino]propan-2-yl]oxyphenyl]propanoyl iodide
CID 142845108
2-(4-methylphenoxy)-N-[2-(2-methylphenyl)ethyl]propanamide
CID 18114534

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-[(2R)-1-[2-(2-tert-butylphenyl)ethylamino]-1-oxopropan-2-yl]oxyphenyl]-2-ethoxypropanoic acid?
The IUPAC name of (2S)-3-[4-[(2R)-1-[2-(2-tert-butylphenyl)ethylamino]-1-oxopropan-2-yl]oxyphenyl]-2-ethoxypropanoic acid (CID 10366032) is (2S)-3-[4-[(2R)-1-[2-(2-tert-butylphenyl)ethylamino]-1-oxopropan-2-yl]oxyphenyl]-2-ethoxypropanoic acid.
What is the SMILES notation for (2S)-3-[4-[(2R)-1-[2-(2-tert-butylphenyl)ethylamino]-1-oxopropan-2-yl]oxyphenyl]-2-ethoxypropanoic acid?
The canonical SMILES for (2S)-3-[4-[(2R)-1-[2-(2-tert-butylphenyl)ethylamino]-1-oxopropan-2-yl]oxyphenyl]-2-ethoxypropanoic acid is CCO[C@@H](Cc1ccc(O[C@H](C)C(=O)NCCc2ccccc2C(C)(C)C)cc1)C(=O)O.
What is the InChIKey of (2S)-3-[4-[(2R)-1-[2-(2-tert-butylphenyl)ethylamino]-1-oxopropan-2-yl]oxyphenyl]-2-ethoxypropanoic acid?
The InChIKey is BVYYYJWOAPQHNZ-JPYJTQIMSA-N. The full InChI is InChI=1S/C26H35NO5/c1-6-31-23(25(29)30)17-19-11-13-21(14-12-19)32-18(2)24(28)27-16-15-20-9-7-8-10-22(20)26(3,4)5/h7-14,18,23H,6,15-17H2,1-5H3,(H,27,28)(H,29,30)/t18-,23+/m1/s1.
What are the key properties of (2S)-3-[4-[(2R)-1-[2-(2-tert-butylphenyl)ethylamino]-1-oxopropan-2-yl]oxyphenyl]-2-ethoxypropanoic acid?
(2S)-3-[4-[(2R)-1-[2-(2-tert-butylphenyl)ethylamino]-1-oxopropan-2-yl]oxyphenyl]-2-ethoxypropanoic acid has a molecular weight of 441.57 g/mol, XLogP of 4.14, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-[(2R)-1-[2-(2-tert-butylphenyl)ethylamino]-1-oxopropan-2-yl]oxyphenyl]-2-ethoxypropanoic acid is sourced from PubChem (CID 10366032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).