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

C19H24N2O4 — CID 11791723

IUPAC2-[4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]anilino]acetic acid
SMILESC[C@H](NCCc1ccc(NCC(=O)O)cc1)[C@H](O)c1ccc(O)cc1
InChIInChI=1S/C19H24N2O4/c1-13(19(25)15-4-8-17(22)9-5-15)20-11-10-14-2-6-16(7-3-14)21-12-18(23)24/h2-9,13,19-22,25H,10-12H2,1H3,(H,23,24)/t13-,19-/m0/s1
InChIKeyRKKYADBLVYWPJP-DJJJIMSYSA-N
MW344.41 g/mol
LogP2.14
Rot. Bonds9

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

2-[4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]anilino]acetic acid (PubChem CID 11791723) has the molecular formula C19H24N2O4 and a molecular weight of 344.41 g/mol. Its IUPAC name is 2-[4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]anilino]acetic acid.

Molecular Properties

Compound Name2-[4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]anilino]acetic acid
PubChem CID11791723
Molecular FormulaC19H24N2O4
Molecular Weight344.41 g/mol
Exact Mass344.17
IUPAC Name2-[4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]anilino]acetic acid
SMILESC[C@H](NCCc1ccc(NCC(=O)O)cc1)[C@H](O)c1ccc(O)cc1
InChIInChI=1S/C19H24N2O4/c1-13(19(25)15-4-8-17(22)9-5-15)20-11-10-14-2-6-16(7-3-14)21-12-18(23)24/h2-9,13,19-22,25H,10-12H2,1H3,(H,23,24)/t13-,19-/m0/s1
InChIKeyRKKYADBLVYWPJP-DJJJIMSYSA-N
XLogP2.14
TPSA101.82 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 52.14
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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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]acetic acid?
The IUPAC name of 2-[4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]anilino]acetic acid (CID 11791723) is 2-[4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]anilino]acetic acid.
What is the SMILES notation for 2-[4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]anilino]acetic acid?
The canonical SMILES for 2-[4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]anilino]acetic acid is C[C@H](NCCc1ccc(NCC(=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]acetic acid?
The InChIKey is RKKYADBLVYWPJP-DJJJIMSYSA-N. The full InChI is InChI=1S/C19H24N2O4/c1-13(19(25)15-4-8-17(22)9-5-15)20-11-10-14-2-6-16(7-3-14)21-12-18(23)24/h2-9,13,19-22,25H,10-12H2,1H3,(H,23,24)/t13-,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]acetic acid?
2-[4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]anilino]acetic acid has a molecular weight of 344.41 g/mol, XLogP of 2.14, 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]acetic acid is sourced from PubChem (CID 11791723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).