ethane;2-(3-hydroxy-5-methyl-4-phenylmethoxyphenyl)-2-(methylamino)acetic acid

C19H25NO4 — CID 171562463

IUPACethane;2-(3-hydroxy-5-methyl-4-phenylmethoxyphenyl)-2-(methylamino)acetic acid
SMILESCC.CNC(C(=O)O)c1cc(C)c(OCc2ccccc2)c(O)c1
InChIInChI=1S/C17H19NO4.C2H6/c1-11-8-13(15(18-2)17(20)21)9-14(19)16(11)22-10-12-6-4-3-5-7-12;1-2/h3-9,15,18-19H,10H2,1-2H3,(H,20,21);1-2H3
InChIKeyUCEDHQKHSSKNSV-UHFFFAOYSA-N
MW331.41 g/mol
LogP3.65
Rot. Bonds6

About ethane;2-(3-hydroxy-5-methyl-4-phenylmethoxyphenyl)-2-(methylamino)acetic acid

ethane;2-(3-hydroxy-5-methyl-4-phenylmethoxyphenyl)-2-(methylamino)acetic acid (PubChem CID 171562463) has the molecular formula C19H25NO4 and a molecular weight of 331.41 g/mol. Its IUPAC name is ethane;2-(3-hydroxy-5-methyl-4-phenylmethoxyphenyl)-2-(methylamino)acetic acid.

Molecular Properties

Compound Nameethane;2-(3-hydroxy-5-methyl-4-phenylmethoxyphenyl)-2-(methylamino)acetic acid
PubChem CID171562463
Molecular FormulaC19H25NO4
Molecular Weight331.41 g/mol
Exact Mass331.18
IUPAC Nameethane;2-(3-hydroxy-5-methyl-4-phenylmethoxyphenyl)-2-(methylamino)acetic acid
SMILESCC.CNC(C(=O)O)c1cc(C)c(OCc2ccccc2)c(O)c1
InChIInChI=1S/C17H19NO4.C2H6/c1-11-8-13(15(18-2)17(20)21)9-14(19)16(11)22-10-12-6-4-3-5-7-12;1-2/h3-9,15,18-19H,10H2,1-2H3,(H,20,21);1-2H3
InChIKeyUCEDHQKHSSKNSV-UHFFFAOYSA-N
XLogP3.65
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.41
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3,5-dimethyl-4-phenylmethoxyphenyl)propanoic acid
CID 117457924
3-methyl-4-phenylmethoxynaphthalen-1-ol
CID 12051652
1,3-dimethyl-2-phenylmethoxy-5-propan-2-ylbenzene
CID 59709239
(1R)-1-(3,5-dimethyl-4-phenylmethoxyphenyl)-2,2-difluoroethanamine
CID 171244432
2-bromo-1-(3,5-dimethyl-4-phenylmethoxyphenyl)ethanone
CID 13440082
methyl (3S)-3-amino-3-(3,5-dimethyl-4-phenylmethoxyphenyl)-2,2-dimethylpropanoate;hydrochloride
CID 171251160
3,5-dimethyl-4-phenylmethoxybenzamide
CID 97179397
ethyl (3S)-3-amino-3-(3,5-dimethyl-4-phenylmethoxyphenyl)-2-fluoropropanoate;hydrochloride
CID 171251177
(1S)-1-(3,5-dimethyl-4-phenylmethoxyphenyl)-2-fluoroethanamine
CID 171214379
benzyl 3,5-dimethyl-4-phenylmethoxybenzoate
CID 59301811
(1S)-1-(3,5-dimethyl-4-phenylmethoxyphenyl)ethane-1,2-diamine
CID 171214381
3-(3,5-dimethyl-4-phenylmethoxyphenyl)butanal
CID 117453947

Frequently Asked Questions

What is the IUPAC name of ethane;2-(3-hydroxy-5-methyl-4-phenylmethoxyphenyl)-2-(methylamino)acetic acid?
The IUPAC name of ethane;2-(3-hydroxy-5-methyl-4-phenylmethoxyphenyl)-2-(methylamino)acetic acid (CID 171562463) is ethane;2-(3-hydroxy-5-methyl-4-phenylmethoxyphenyl)-2-(methylamino)acetic acid.
What is the SMILES notation for ethane;2-(3-hydroxy-5-methyl-4-phenylmethoxyphenyl)-2-(methylamino)acetic acid?
The canonical SMILES for ethane;2-(3-hydroxy-5-methyl-4-phenylmethoxyphenyl)-2-(methylamino)acetic acid is CC.CNC(C(=O)O)c1cc(C)c(OCc2ccccc2)c(O)c1.
What is the InChIKey of ethane;2-(3-hydroxy-5-methyl-4-phenylmethoxyphenyl)-2-(methylamino)acetic acid?
The InChIKey is UCEDHQKHSSKNSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO4.C2H6/c1-11-8-13(15(18-2)17(20)21)9-14(19)16(11)22-10-12-6-4-3-5-7-12;1-2/h3-9,15,18-19H,10H2,1-2H3,(H,20,21);1-2H3.
What are the key properties of ethane;2-(3-hydroxy-5-methyl-4-phenylmethoxyphenyl)-2-(methylamino)acetic acid?
ethane;2-(3-hydroxy-5-methyl-4-phenylmethoxyphenyl)-2-(methylamino)acetic acid has a molecular weight of 331.41 g/mol, XLogP of 3.65, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-(3-hydroxy-5-methyl-4-phenylmethoxyphenyl)-2-(methylamino)acetic acid is sourced from PubChem (CID 171562463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).