(2S)-3-[4-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]phenyl]-2-(ethylamino)propanoic acid

C22H29NO5 — CID 66879127

IUPAC(2S)-3-[4-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]phenyl]-2-(ethylamino)propanoic acid
SMILESCCN[C@@H](Cc1ccc(-c2c(OC)cc(COCC)cc2OC)cc1)C(=O)O
InChIInChI=1S/C22H29NO5/c1-5-23-18(22(24)25)11-15-7-9-17(10-8-15)21-19(26-3)12-16(14-28-6-2)13-20(21)27-4/h7-10,12-13,18,23H,5-6,11,14H2,1-4H3,(H,24,25)/t18-/m0/s1
InChIKeyKPKQNJPSVCEPLV-SFHVURJKSA-N
MW387.48 g/mol
LogP3.51
Rot. Bonds11

About (2S)-3-[4-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]phenyl]-2-(ethylamino)propanoic acid

(2S)-3-[4-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]phenyl]-2-(ethylamino)propanoic acid (PubChem CID 66879127) has the molecular formula C22H29NO5 and a molecular weight of 387.48 g/mol. Its IUPAC name is (2S)-3-[4-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]phenyl]-2-(ethylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-3-[4-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]phenyl]-2-(ethylamino)propanoic acid
PubChem CID66879127
Molecular FormulaC22H29NO5
Molecular Weight387.48 g/mol
Exact Mass387.20
IUPAC Name(2S)-3-[4-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]phenyl]-2-(ethylamino)propanoic acid
SMILESCCN[C@@H](Cc1ccc(-c2c(OC)cc(COCC)cc2OC)cc1)C(=O)O
InChIInChI=1S/C22H29NO5/c1-5-23-18(22(24)25)11-15-7-9-17(10-8-15)21-19(26-3)12-16(14-28-6-2)13-20(21)27-4/h7-10,12-13,18,23H,5-6,11,14H2,1-4H3,(H,24,25)/t18-/m0/s1
InChIKeyKPKQNJPSVCEPLV-SFHVURJKSA-N
XLogP3.51
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]phenyl]-2-(ethylamino)propanoic acid?
The IUPAC name of (2S)-3-[4-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]phenyl]-2-(ethylamino)propanoic acid (CID 66879127) is (2S)-3-[4-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]phenyl]-2-(ethylamino)propanoic acid.
What is the SMILES notation for (2S)-3-[4-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]phenyl]-2-(ethylamino)propanoic acid?
The canonical SMILES for (2S)-3-[4-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]phenyl]-2-(ethylamino)propanoic acid is CCN[C@@H](Cc1ccc(-c2c(OC)cc(COCC)cc2OC)cc1)C(=O)O.
What is the InChIKey of (2S)-3-[4-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]phenyl]-2-(ethylamino)propanoic acid?
The InChIKey is KPKQNJPSVCEPLV-SFHVURJKSA-N. The full InChI is InChI=1S/C22H29NO5/c1-5-23-18(22(24)25)11-15-7-9-17(10-8-15)21-19(26-3)12-16(14-28-6-2)13-20(21)27-4/h7-10,12-13,18,23H,5-6,11,14H2,1-4H3,(H,24,25)/t18-/m0/s1.
What are the key properties of (2S)-3-[4-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]phenyl]-2-(ethylamino)propanoic acid?
(2S)-3-[4-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]phenyl]-2-(ethylamino)propanoic acid has a molecular weight of 387.48 g/mol, XLogP of 3.51, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]phenyl]-2-(ethylamino)propanoic acid is sourced from PubChem (CID 66879127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).