(2R)-2-amino-3-[4-(4-hydroxy-3-methylphenoxy)-3,5-dimethylphenyl]propanoic acid;ethane

C24H39NO4 — CID 143752224

IUPAC(2R)-2-amino-3-[4-(4-hydroxy-3-methylphenoxy)-3,5-dimethylphenyl]propanoic acid;ethane
SMILESCC.CC.CC.Cc1cc(Oc2c(C)cc(C[C@@H](N)C(=O)O)cc2C)ccc1O
InChIInChI=1S/C18H21NO4.3C2H6/c1-10-8-14(4-5-16(10)20)23-17-11(2)6-13(7-12(17)3)9-15(19)18(21)22;3*1-2/h4-8,15,20H,9,19H2,1-3H3,(H,21,22);3*1-2H3/t15-;;;/m1.../s1
InChIKeyRFXBZHBGGRTPRZ-HKPSJHCMSA-N
MW405.58 g/mol
LogP6.14
Rot. Bonds5

About (2R)-2-amino-3-[4-(4-hydroxy-3-methylphenoxy)-3,5-dimethylphenyl]propanoic acid;ethane

(2R)-2-amino-3-[4-(4-hydroxy-3-methylphenoxy)-3,5-dimethylphenyl]propanoic acid;ethane (PubChem CID 143752224) has the molecular formula C24H39NO4 and a molecular weight of 405.58 g/mol. Its IUPAC name is (2R)-2-amino-3-[4-(4-hydroxy-3-methylphenoxy)-3,5-dimethylphenyl]propanoic acid;ethane.

Molecular Properties

Compound Name(2R)-2-amino-3-[4-(4-hydroxy-3-methylphenoxy)-3,5-dimethylphenyl]propanoic acid;ethane
PubChem CID143752224
Molecular FormulaC24H39NO4
Molecular Weight405.58 g/mol
Exact Mass405.29
IUPAC Name(2R)-2-amino-3-[4-(4-hydroxy-3-methylphenoxy)-3,5-dimethylphenyl]propanoic acid;ethane
SMILESCC.CC.CC.Cc1cc(Oc2c(C)cc(C[C@@H](N)C(=O)O)cc2C)ccc1O
InChIInChI=1S/C18H21NO4.3C2H6/c1-10-8-14(4-5-16(10)20)23-17-11(2)6-13(7-12(17)3)9-15(19)18(21)22;3*1-2/h4-8,15,20H,9,19H2,1-3H3,(H,21,22);3*1-2H3/t15-;;;/m1.../s1
InChIKeyRFXBZHBGGRTPRZ-HKPSJHCMSA-N
XLogP6.14
TPSA92.78 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.58
LogP ≤ 56.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2R)-2-amino-3-[4-(4-hydroxy-3-methylphenoxy)-3,5-dimethylphenyl]propanoic acid;ethane with MolForge

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Related Compounds

2-amino-3-[4-(4-hydroxy-3,5-dimethylphenoxy)-3,5-dimethylphenyl]propanoic acid;ethane
CID 143507424
(2R)-2-amino-3-[4-(4-hydroxy-3,5-dimethylphenoxy)-3,5-dimethylphenyl]propanoic acid;ethane
CID 143644599
4-[4-(2-amino-3-hydroxypropyl)-2,6-dimethylphenoxy]-2-methylphenol
CID 123979679
2-amino-3-[3-ethyl-4-(4-hydroxyphenoxy)-5-methylphenyl]propanoic acid
CID 123414444
2-[(2-aminoacetyl)amino]-3-[4-(4-hydroxy-3-methylphenoxy)-3,5-dimethylphenyl]propanoic acid
CID 143425304
(2S)-2-amino-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodo(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl]propanoic acid;hydrochloride
CID 71310788
CID 87421648
CID 87421648
2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoic acid;2-amino-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]propanoic acid
CID 53462828
sodium;2-amino-3-[4-(4-hydroxy-3,5-dimethylphenoxy)-3,5-dimethylphenyl]propanoate;ethane
CID 177339285
2-amino-3-(4-ethoxy-3-hydroxy-5-methylphenyl)propanoic acid
CID 68585692
2-amino-3-[4-(3-bromo-4-hydroxyphenoxy)-3,5-diiodophenyl]propanoic acid
CID 15920313
methyl 2-amino-3-[4-(4-hydroxy-3,5-dimethylphenoxy)-3,5-dimethylphenyl]propanoate
CID 144595583

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-[4-(4-hydroxy-3-methylphenoxy)-3,5-dimethylphenyl]propanoic acid;ethane?
The IUPAC name of (2R)-2-amino-3-[4-(4-hydroxy-3-methylphenoxy)-3,5-dimethylphenyl]propanoic acid;ethane (CID 143752224) is (2R)-2-amino-3-[4-(4-hydroxy-3-methylphenoxy)-3,5-dimethylphenyl]propanoic acid;ethane.
What is the SMILES notation for (2R)-2-amino-3-[4-(4-hydroxy-3-methylphenoxy)-3,5-dimethylphenyl]propanoic acid;ethane?
The canonical SMILES for (2R)-2-amino-3-[4-(4-hydroxy-3-methylphenoxy)-3,5-dimethylphenyl]propanoic acid;ethane is CC.CC.CC.Cc1cc(Oc2c(C)cc(C[C@@H](N)C(=O)O)cc2C)ccc1O.
What is the InChIKey of (2R)-2-amino-3-[4-(4-hydroxy-3-methylphenoxy)-3,5-dimethylphenyl]propanoic acid;ethane?
The InChIKey is RFXBZHBGGRTPRZ-HKPSJHCMSA-N. The full InChI is InChI=1S/C18H21NO4.3C2H6/c1-10-8-14(4-5-16(10)20)23-17-11(2)6-13(7-12(17)3)9-15(19)18(21)22;3*1-2/h4-8,15,20H,9,19H2,1-3H3,(H,21,22);3*1-2H3/t15-;;;/m1.../s1.
What are the key properties of (2R)-2-amino-3-[4-(4-hydroxy-3-methylphenoxy)-3,5-dimethylphenyl]propanoic acid;ethane?
(2R)-2-amino-3-[4-(4-hydroxy-3-methylphenoxy)-3,5-dimethylphenyl]propanoic acid;ethane has a molecular weight of 405.58 g/mol, XLogP of 6.14, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-3-[4-(4-hydroxy-3-methylphenoxy)-3,5-dimethylphenyl]propanoic acid;ethane is sourced from PubChem (CID 143752224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).