2-[4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]anilino]-2-methylpropanoic acid

C21H28N2O4 — CID 10690668

IUPAC2-[4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]anilino]-2-methylpropanoic acid
SMILESC[C@H](NCCc1ccc(NC(C)(C)C(=O)O)cc1)[C@H](O)c1ccc(O)cc1
InChIInChI=1S/C21H28N2O4/c1-14(19(25)16-6-10-18(24)11-7-16)22-13-12-15-4-8-17(9-5-15)23-21(2,3)20(26)27/h4-11,14,19,22-25H,12-13H2,1-3H3,(H,26,27)/t14-,19-/m0/s1
InChIKeyHYRVDKQMFQOZAK-LIRRHRJNSA-N
MW372.47 g/mol
LogP2.92
Rot. Bonds9

About 2-[4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]anilino]-2-methylpropanoic acid

2-[4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]anilino]-2-methylpropanoic acid (PubChem CID 10690668) has the molecular formula C21H28N2O4 and a molecular weight of 372.47 g/mol. Its IUPAC name is 2-[4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]anilino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]anilino]-2-methylpropanoic acid
PubChem CID10690668
Molecular FormulaC21H28N2O4
Molecular Weight372.47 g/mol
Exact Mass372.20
IUPAC Name2-[4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]anilino]-2-methylpropanoic acid
SMILESC[C@H](NCCc1ccc(NC(C)(C)C(=O)O)cc1)[C@H](O)c1ccc(O)cc1
InChIInChI=1S/C21H28N2O4/c1-14(19(25)16-6-10-18(24)11-7-16)22-13-12-15-4-8-17(9-5-15)23-21(2,3)20(26)27/h4-11,14,19,22-25H,12-13H2,1-3H3,(H,26,27)/t14-,19-/m0/s1
InChIKeyHYRVDKQMFQOZAK-LIRRHRJNSA-N
XLogP2.92
TPSA101.82 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 52.92
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Analyze 2-[4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]anilino]-2-methylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[2-[[1-hydroxy-1-(4-methylphenyl)propan-2-yl]amino]ethyl]phenol
CID 82312289
(E)-3-[4-[2-[[(1S,2R)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenyl]prop-2-enoic acid
CID 139884994
2-[4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenoxy]acetic acid;hydrate
CID 139835763
ethyl 2-[4-[2-[[1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenoxy]-2-methylpropanoate
CID 22671925
benzyl 2-[4-[2-[[(1S,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenoxy]acetate
CID 70173354
3-[2-[[1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenol
CID 68746281
1-phenyl-2-(2-phenylethylamino)propan-1-ol
CID 14813307
4-[4-[2-[[(1S,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenyl]-2-propan-2-yloxybenzoic acid
CID 69104103
2-[2-bromo-4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenoxy]acetic acid
CID 11553608
(1R,2S)-1-(4-methylphenyl)-2-(2-phenylethylamino)propan-1-ol
CID 95511838
ethyl 2-[4-[2-[[(1S,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]-2-iodoanilino]acetate
CID 70271155
ethyl 2-[2,6-dichloro-4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]anilino]acetate
CID 10717980

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]anilino]-2-methylpropanoic acid?
The IUPAC name of 2-[4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]anilino]-2-methylpropanoic acid (CID 10690668) is 2-[4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]anilino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]anilino]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]anilino]-2-methylpropanoic acid is C[C@H](NCCc1ccc(NC(C)(C)C(=O)O)cc1)[C@H](O)c1ccc(O)cc1.
What is the InChIKey of 2-[4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]anilino]-2-methylpropanoic acid?
The InChIKey is HYRVDKQMFQOZAK-LIRRHRJNSA-N. The full InChI is InChI=1S/C21H28N2O4/c1-14(19(25)16-6-10-18(24)11-7-16)22-13-12-15-4-8-17(9-5-15)23-21(2,3)20(26)27/h4-11,14,19,22-25H,12-13H2,1-3H3,(H,26,27)/t14-,19-/m0/s1.
What are the key properties of 2-[4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]anilino]-2-methylpropanoic acid?
2-[4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]anilino]-2-methylpropanoic acid has a molecular weight of 372.47 g/mol, XLogP of 2.92, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]anilino]-2-methylpropanoic acid is sourced from PubChem (CID 10690668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).