[5-(2-carboxy-2-propan-2-yloxyethyl)-2-ethoxyphenyl]methoxycarbonyl-(2,4-dimethoxyphenyl)azanium

C24H32NO8+ — CID 146815681

IUPAC[5-(2-carboxy-2-propan-2-yloxyethyl)-2-ethoxyphenyl]methoxycarbonyl-(2,4-dimethoxyphenyl)azanium
SMILESCCOc1ccc(CC(OC(C)C)C(=O)O)cc1COC(=O)[NH2+]c1ccc(OC)cc1OC
InChIInChI=1S/C24H31NO8/c1-6-31-20-10-7-16(12-22(23(26)27)33-15(2)3)11-17(20)14-32-24(28)25-19-9-8-18(29-4)13-21(19)30-5/h7-11,13,15,22H,6,12,14H2,1-5H3,(H,25,28)(H,26,27)/p+1
InChIKeySBAOMHLMZSKQIN-UHFFFAOYSA-O
MW462.52 g/mol
LogP3.05
Rot. Bonds12

About [5-(2-carboxy-2-propan-2-yloxyethyl)-2-ethoxyphenyl]methoxycarbonyl-(2,4-dimethoxyphenyl)azanium

[5-(2-carboxy-2-propan-2-yloxyethyl)-2-ethoxyphenyl]methoxycarbonyl-(2,4-dimethoxyphenyl)azanium (PubChem CID 146815681) has the molecular formula C24H32NO8+ and a molecular weight of 462.52 g/mol. Its IUPAC name is [5-(2-carboxy-2-propan-2-yloxyethyl)-2-ethoxyphenyl]methoxycarbonyl-(2,4-dimethoxyphenyl)azanium.

Molecular Properties

Compound Name[5-(2-carboxy-2-propan-2-yloxyethyl)-2-ethoxyphenyl]methoxycarbonyl-(2,4-dimethoxyphenyl)azanium
PubChem CID146815681
Molecular FormulaC24H32NO8+
Molecular Weight462.52 g/mol
Exact Mass462.21
IUPAC Name[5-(2-carboxy-2-propan-2-yloxyethyl)-2-ethoxyphenyl]methoxycarbonyl-(2,4-dimethoxyphenyl)azanium
SMILESCCOc1ccc(CC(OC(C)C)C(=O)O)cc1COC(=O)[NH2+]c1ccc(OC)cc1OC
InChIInChI=1S/C24H31NO8/c1-6-31-20-10-7-16(12-22(23(26)27)33-15(2)3)11-17(20)14-32-24(28)25-19-9-8-18(29-4)13-21(19)30-5/h7-11,13,15,22H,6,12,14H2,1-5H3,(H,25,28)(H,26,27)/p+1
InChIKeySBAOMHLMZSKQIN-UHFFFAOYSA-O
XLogP3.05
TPSA117.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.52
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2S)-3-(2,5-dimethoxyphenyl)-2-propan-2-yloxypropanoic acid
CID 100546355
3-[3-[[[2-ethoxy-4-(4-methoxyphenyl)benzoyl]amino]methyl]-4-methoxyphenyl]-2-propan-2-yloxypropanoic acid
CID 20777344
(2R)-3-(2,4-dimethoxyphenyl)-2-propan-2-yloxypropanoic acid
CID 100545736
3-[4-methoxy-3-[(4-methylphenyl)methoxy]phenyl]-2-propan-2-yloxypropanoic acid
CID 71000571
ethyl 3-[3-(aminomethyl)-4-methoxyphenyl]-2-propan-2-yloxypropanoate
CID 22493983
3-[4-methoxy-3-[[[4-(4-methoxyphenyl)benzoyl]amino]methyl]phenyl]-2-propan-2-yloxypropanoic acid
CID 20777274
(2R)-3-(2-ethoxyphenyl)-2-propan-2-yloxypropanoic acid
CID 100543995
2-amino-2-(2-ethoxy-4-methoxyphenyl)acetic acid
CID 117323079
(2R)-3-(3,4-dimethylphenyl)-2-propan-2-yloxypropanoic acid
CID 100528815
3-(2,5-dimethoxyphenyl)-2-(4-ethoxyphenyl)propanoic acid
CID 82141853
[4-(2-carboxy-2-propan-2-yloxyethyl)phenyl]methoxycarbonyl-(4-fluorophenyl)azanium
CID 142193292
3-[3-[[[4-(4-ethylphenyl)benzoyl]amino]methyl]-4-methoxyphenyl]-2-propan-2-yloxypropanoic acid
CID 22494244

Frequently Asked Questions

What is the IUPAC name of [5-(2-carboxy-2-propan-2-yloxyethyl)-2-ethoxyphenyl]methoxycarbonyl-(2,4-dimethoxyphenyl)azanium?
The IUPAC name of [5-(2-carboxy-2-propan-2-yloxyethyl)-2-ethoxyphenyl]methoxycarbonyl-(2,4-dimethoxyphenyl)azanium (CID 146815681) is [5-(2-carboxy-2-propan-2-yloxyethyl)-2-ethoxyphenyl]methoxycarbonyl-(2,4-dimethoxyphenyl)azanium.
What is the SMILES notation for [5-(2-carboxy-2-propan-2-yloxyethyl)-2-ethoxyphenyl]methoxycarbonyl-(2,4-dimethoxyphenyl)azanium?
The canonical SMILES for [5-(2-carboxy-2-propan-2-yloxyethyl)-2-ethoxyphenyl]methoxycarbonyl-(2,4-dimethoxyphenyl)azanium is CCOc1ccc(CC(OC(C)C)C(=O)O)cc1COC(=O)[NH2+]c1ccc(OC)cc1OC.
What is the InChIKey of [5-(2-carboxy-2-propan-2-yloxyethyl)-2-ethoxyphenyl]methoxycarbonyl-(2,4-dimethoxyphenyl)azanium?
The InChIKey is SBAOMHLMZSKQIN-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H31NO8/c1-6-31-20-10-7-16(12-22(23(26)27)33-15(2)3)11-17(20)14-32-24(28)25-19-9-8-18(29-4)13-21(19)30-5/h7-11,13,15,22H,6,12,14H2,1-5H3,(H,25,28)(H,26,27)/p+1.
What are the key properties of [5-(2-carboxy-2-propan-2-yloxyethyl)-2-ethoxyphenyl]methoxycarbonyl-(2,4-dimethoxyphenyl)azanium?
[5-(2-carboxy-2-propan-2-yloxyethyl)-2-ethoxyphenyl]methoxycarbonyl-(2,4-dimethoxyphenyl)azanium has a molecular weight of 462.52 g/mol, XLogP of 3.05, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2-carboxy-2-propan-2-yloxyethyl)-2-ethoxyphenyl]methoxycarbonyl-(2,4-dimethoxyphenyl)azanium is sourced from PubChem (CID 146815681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).