[(3R)-3-carboxy-4-phenylbutanoyl]-(2-methoxyethoxy)-(2-methoxyethyl)-methylazanium

C18H28NO6+ — CID 54077704

IUPAC[(3R)-3-carboxy-4-phenylbutanoyl]-(2-methoxyethoxy)-(2-methoxyethyl)-methylazanium
SMILESCOCCO[N+](C)(CCOC)C(=O)C[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C18H27NO6/c1-19(9-10-23-2,25-12-11-24-3)17(20)14-16(18(21)22)13-15-7-5-4-6-8-15/h4-8,16H,9-14H2,1-3H3/p+1/t16-,19?/m1/s1
InChIKeyIQEKQRMDNKWGHK-VTBWFHPJSA-O
MW354.42 g/mol
LogP1.52
Rot. Bonds12

About [(3R)-3-carboxy-4-phenylbutanoyl]-(2-methoxyethoxy)-(2-methoxyethyl)-methylazanium

[(3R)-3-carboxy-4-phenylbutanoyl]-(2-methoxyethoxy)-(2-methoxyethyl)-methylazanium (PubChem CID 54077704) has the molecular formula C18H28NO6+ and a molecular weight of 354.42 g/mol. Its IUPAC name is [(3R)-3-carboxy-4-phenylbutanoyl]-(2-methoxyethoxy)-(2-methoxyethyl)-methylazanium.

Molecular Properties

Compound Name[(3R)-3-carboxy-4-phenylbutanoyl]-(2-methoxyethoxy)-(2-methoxyethyl)-methylazanium
PubChem CID54077704
Molecular FormulaC18H28NO6+
Molecular Weight354.42 g/mol
Exact Mass354.19
IUPAC Name[(3R)-3-carboxy-4-phenylbutanoyl]-(2-methoxyethoxy)-(2-methoxyethyl)-methylazanium
SMILESCOCCO[N+](C)(CCOC)C(=O)C[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C18H27NO6/c1-19(9-10-23-2,25-12-11-24-3)17(20)14-16(18(21)22)13-15-7-5-4-6-8-15/h4-8,16H,9-14H2,1-3H3/p+1/t16-,19?/m1/s1
InChIKeyIQEKQRMDNKWGHK-VTBWFHPJSA-O
XLogP1.52
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.42
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

[4-[[1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-benzyl-4-oxobutanoyl]-(2-methoxyethoxy)-(2-methoxyethyl)-methylazanium
CID 88520782
(2S)-2-benzyl-4-sulfanylidenepentanoic acid
CID 87997120
2-benzylbutanedioic acid;ethanol
CID 174894815
2-benzyl-5-phenyl-4-sulfanylidenepentanoic acid
CID 163839106
(2S,5R)-2-benzyl-5-methyl-4-oxo-6-phenylhexanoic acid
CID 71031571
(5S)-2-benzyl-5-hydroxy-4-oxohexanoic acid
CID 176961805
2-(2-methoxyethoxy)-3-phenylpropanoic acid
CID 10176890
(2S)-N-(2-methoxyethyl)-2-methyl-3-phenylpropanamide
CID 141196582
(2S)-2-benzyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 11482453
2-(3-methoxypropylsulfonyl)-3-phenylpropanoic acid
CID 54935646
(2S)-2-benzyl-4-(4-methoxyphenyl)-4-oxobutanoic acid;(2R)-2-benzyl-4-(4-methoxyphenyl)-4-oxobutanoic acid
CID 157441521
2-benzyl-3-methoxy-1-phenylpropan-1-one
CID 177312202

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-carboxy-4-phenylbutanoyl]-(2-methoxyethoxy)-(2-methoxyethyl)-methylazanium?
The IUPAC name of [(3R)-3-carboxy-4-phenylbutanoyl]-(2-methoxyethoxy)-(2-methoxyethyl)-methylazanium (CID 54077704) is [(3R)-3-carboxy-4-phenylbutanoyl]-(2-methoxyethoxy)-(2-methoxyethyl)-methylazanium.
What is the SMILES notation for [(3R)-3-carboxy-4-phenylbutanoyl]-(2-methoxyethoxy)-(2-methoxyethyl)-methylazanium?
The canonical SMILES for [(3R)-3-carboxy-4-phenylbutanoyl]-(2-methoxyethoxy)-(2-methoxyethyl)-methylazanium is COCCO[N+](C)(CCOC)C(=O)C[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of [(3R)-3-carboxy-4-phenylbutanoyl]-(2-methoxyethoxy)-(2-methoxyethyl)-methylazanium?
The InChIKey is IQEKQRMDNKWGHK-VTBWFHPJSA-O. The full InChI is InChI=1S/C18H27NO6/c1-19(9-10-23-2,25-12-11-24-3)17(20)14-16(18(21)22)13-15-7-5-4-6-8-15/h4-8,16H,9-14H2,1-3H3/p+1/t16-,19?/m1/s1.
What are the key properties of [(3R)-3-carboxy-4-phenylbutanoyl]-(2-methoxyethoxy)-(2-methoxyethyl)-methylazanium?
[(3R)-3-carboxy-4-phenylbutanoyl]-(2-methoxyethoxy)-(2-methoxyethyl)-methylazanium has a molecular weight of 354.42 g/mol, XLogP of 1.52, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-carboxy-4-phenylbutanoyl]-(2-methoxyethoxy)-(2-methoxyethyl)-methylazanium is sourced from PubChem (CID 54077704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).