2-[4-[2-[[(2S)-2-hydroxy-3-thiophen-3-yloxypropyl]amino]ethyl]phenoxy]acetic acid

C17H21NO5S — CID 70366796

IUPAC2-[4-[2-[[(2S)-2-hydroxy-3-thiophen-3-yloxypropyl]amino]ethyl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(CCNC[C@H](O)COc2ccsc2)cc1
InChIInChI=1S/C17H21NO5S/c19-14(10-22-16-6-8-24-12-16)9-18-7-5-13-1-3-15(4-2-13)23-11-17(20)21/h1-4,6,8,12,14,18-19H,5,7,9-11H2,(H,20,21)/t14-/m0/s1
InChIKeyDYHMKQRVFSHZAL-AWEZNQCLSA-N
MW351.42 g/mol
LogP1.78
Rot. Bonds11

About 2-[4-[2-[[(2S)-2-hydroxy-3-thiophen-3-yloxypropyl]amino]ethyl]phenoxy]acetic acid

2-[4-[2-[[(2S)-2-hydroxy-3-thiophen-3-yloxypropyl]amino]ethyl]phenoxy]acetic acid (PubChem CID 70366796) has the molecular formula C17H21NO5S and a molecular weight of 351.42 g/mol. Its IUPAC name is 2-[4-[2-[[(2S)-2-hydroxy-3-thiophen-3-yloxypropyl]amino]ethyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[2-[[(2S)-2-hydroxy-3-thiophen-3-yloxypropyl]amino]ethyl]phenoxy]acetic acid
PubChem CID70366796
Molecular FormulaC17H21NO5S
Molecular Weight351.42 g/mol
Exact Mass351.11
IUPAC Name2-[4-[2-[[(2S)-2-hydroxy-3-thiophen-3-yloxypropyl]amino]ethyl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(CCNC[C@H](O)COc2ccsc2)cc1
InChIInChI=1S/C17H21NO5S/c19-14(10-22-16-6-8-24-12-16)9-18-7-5-13-1-3-15(4-2-13)23-11-17(20)21/h1-4,6,8,12,14,18-19H,5,7,9-11H2,(H,20,21)/t14-/m0/s1
InChIKeyDYHMKQRVFSHZAL-AWEZNQCLSA-N
XLogP1.78
TPSA88.02 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.42
LogP ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[4-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethyl]phenoxy]acetic acid
CID 15714008
2-[4-[2-[(2-hydroxy-3-thiophen-3-yloxypropyl)amino]ethoxy]phenoxy]acetamide;hydrochloride
CID 70366767
(2R)-1-[4-[(2R)-2-hydroxy-3-(2-phenylethylamino)propoxy]phenoxy]-3-(2-phenylethylamino)propan-2-ol
CID 41066855
4-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethyl]phenol;oxalic acid
CID 12541330
4-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethyl]phenol
CID 12541329
N-hexyl-2-[4-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethyl]phenoxy]acetamide
CID 23127035
2-[4-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethyl]phenoxy]-1-morpholin-4-ylethanone
CID 67826771
1-[4-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethyl]phenyl]-3-phenylurea;hydrochloride
CID 52949022
2-[4-[2-(methylamino)ethyl]phenoxy]acetic acid
CID 22961946
N-[4-[(2S)-2-hydroxy-3-[2-(4-hydroxyphenyl)ethylamino]propoxy]phenyl]methanesulfonamide
CID 25107693
1-[2-[4-[diphenyl(phosphoroso)methoxy]phenyl]ethylamino]-3-(4-phenylmethoxyphenoxy)propan-2-ol
CID 67702307
[4-[2-[[(2S)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethyl]phenoxy]methyl-phenylphosphinic acid
CID 67683432

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[[(2S)-2-hydroxy-3-thiophen-3-yloxypropyl]amino]ethyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-[2-[[(2S)-2-hydroxy-3-thiophen-3-yloxypropyl]amino]ethyl]phenoxy]acetic acid (CID 70366796) is 2-[4-[2-[[(2S)-2-hydroxy-3-thiophen-3-yloxypropyl]amino]ethyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[2-[[(2S)-2-hydroxy-3-thiophen-3-yloxypropyl]amino]ethyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[2-[[(2S)-2-hydroxy-3-thiophen-3-yloxypropyl]amino]ethyl]phenoxy]acetic acid is O=C(O)COc1ccc(CCNC[C@H](O)COc2ccsc2)cc1.
What is the InChIKey of 2-[4-[2-[[(2S)-2-hydroxy-3-thiophen-3-yloxypropyl]amino]ethyl]phenoxy]acetic acid?
The InChIKey is DYHMKQRVFSHZAL-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H21NO5S/c19-14(10-22-16-6-8-24-12-16)9-18-7-5-13-1-3-15(4-2-13)23-11-17(20)21/h1-4,6,8,12,14,18-19H,5,7,9-11H2,(H,20,21)/t14-/m0/s1.
What are the key properties of 2-[4-[2-[[(2S)-2-hydroxy-3-thiophen-3-yloxypropyl]amino]ethyl]phenoxy]acetic acid?
2-[4-[2-[[(2S)-2-hydroxy-3-thiophen-3-yloxypropyl]amino]ethyl]phenoxy]acetic acid has a molecular weight of 351.42 g/mol, XLogP of 1.78, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[[(2S)-2-hydroxy-3-thiophen-3-yloxypropyl]amino]ethyl]phenoxy]acetic acid is sourced from PubChem (CID 70366796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).