(3S)-3-azaniumyl-3-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]propanoate

C18H21NO4 — CID 9152366

IUPAC(3S)-3-azaniumyl-3-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]propanoate
SMILESCOc1cc([C@@H]([NH3+])CC(=O)[O-])ccc1OCc1ccc(C)cc1
InChIInChI=1S/C18H21NO4/c1-12-3-5-13(6-4-12)11-23-16-8-7-14(9-17(16)22-2)15(19)10-18(20)21/h3-9,15H,10-11,19H2,1-2H3,(H,20,21)/t15-/m0/s1
InChIKeyDICWFRYUMFLLAI-HNNXBMFYSA-N
MW315.37 g/mol
LogP1.01
Rot. Bonds7

About (3S)-3-azaniumyl-3-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]propanoate

(3S)-3-azaniumyl-3-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]propanoate (PubChem CID 9152366) has the molecular formula C18H21NO4 and a molecular weight of 315.37 g/mol. Its IUPAC name is (3S)-3-azaniumyl-3-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]propanoate.

Molecular Properties

Compound Name(3S)-3-azaniumyl-3-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]propanoate
PubChem CID9152366
Molecular FormulaC18H21NO4
Molecular Weight315.37 g/mol
Exact Mass315.15
IUPAC Name(3S)-3-azaniumyl-3-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]propanoate
SMILESCOc1cc([C@@H]([NH3+])CC(=O)[O-])ccc1OCc1ccc(C)cc1
InChIInChI=1S/C18H21NO4/c1-12-3-5-13(6-4-12)11-23-16-8-7-14(9-17(16)22-2)15(19)10-18(20)21/h3-9,15H,10-11,19H2,1-2H3,(H,20,21)/t15-/m0/s1
InChIKeyDICWFRYUMFLLAI-HNNXBMFYSA-N
XLogP1.01
TPSA86.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-azaniumyl-2-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]acetate
CID 7139532
(3R)-3-azaniumyl-3-[3-methoxy-4-(3-phenylpropoxy)phenyl]propanoate
CID 9152669
(3S)-3-azaniumyl-3-(4-hydroxy-3-methoxyphenyl)propanoate
CID 25418563
(2R)-2-azaniumyl-2-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]acetate
CID 7139566
[3-ethoxy-1-(4-ethoxy-3-methoxyphenyl)-3-oxopropyl]azanium
CID 4201976
(S)-(3-methoxy-4-phenylmethoxyphenyl)-(4-methylphenyl)methanol
CID 129384165
1-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]propan-1-one
CID 83950881
[(1S)-1-(3,4-dimethoxyphenyl)-3-methoxy-3-oxopropyl]azanium
CID 7131802
(3S)-3-amino-3-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]propanoic acid
CID 9152526
1-[(4-fluorophenyl)methoxy]-2-methoxy-4-propan-2-ylbenzene
CID 130325597
[(1R)-3-ethoxy-1-(3-ethoxy-4-methoxyphenyl)-3-oxopropyl]azanium
CID 7447456
(3S)-3-(3,4-dimethoxyphenyl)-3-[[2-(4-methylphenoxy)acetyl]amino]propanoate
CID 7045097

Frequently Asked Questions

What is the IUPAC name of (3S)-3-azaniumyl-3-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]propanoate?
The IUPAC name of (3S)-3-azaniumyl-3-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]propanoate (CID 9152366) is (3S)-3-azaniumyl-3-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]propanoate.
What is the SMILES notation for (3S)-3-azaniumyl-3-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]propanoate?
The canonical SMILES for (3S)-3-azaniumyl-3-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]propanoate is COc1cc([C@@H]([NH3+])CC(=O)[O-])ccc1OCc1ccc(C)cc1.
What is the InChIKey of (3S)-3-azaniumyl-3-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]propanoate?
The InChIKey is DICWFRYUMFLLAI-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H21NO4/c1-12-3-5-13(6-4-12)11-23-16-8-7-14(9-17(16)22-2)15(19)10-18(20)21/h3-9,15H,10-11,19H2,1-2H3,(H,20,21)/t15-/m0/s1.
What are the key properties of (3S)-3-azaniumyl-3-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]propanoate?
(3S)-3-azaniumyl-3-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]propanoate has a molecular weight of 315.37 g/mol, XLogP of 1.01, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-azaniumyl-3-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]propanoate is sourced from PubChem (CID 9152366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).