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

C19H23NO5 — CID 15714008

IUPAC2-[4-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethyl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(CCNC[C@H](O)COc2ccccc2)cc1
InChIInChI=1S/C19H23NO5/c21-16(13-24-17-4-2-1-3-5-17)12-20-11-10-15-6-8-18(9-7-15)25-14-19(22)23/h1-9,16,20-21H,10-14H2,(H,22,23)/t16-/m0/s1
InChIKeyVCNRIGMDVLIHQL-INIZCTEOSA-N
MW345.40 g/mol
LogP1.72
Rot. Bonds11

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

2-[4-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethyl]phenoxy]acetic acid (PubChem CID 15714008) has the molecular formula C19H23NO5 and a molecular weight of 345.40 g/mol. Its IUPAC name is 2-[4-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethyl]phenoxy]acetic acid
PubChem CID15714008
Molecular FormulaC19H23NO5
Molecular Weight345.40 g/mol
Exact Mass345.16
IUPAC Name2-[4-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethyl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(CCNC[C@H](O)COc2ccccc2)cc1
InChIInChI=1S/C19H23NO5/c21-16(13-24-17-4-2-1-3-5-17)12-20-11-10-15-6-8-18(9-7-15)25-14-19(22)23/h1-9,16,20-21H,10-14H2,(H,22,23)/t16-/m0/s1
InChIKeyVCNRIGMDVLIHQL-INIZCTEOSA-N
XLogP1.72
TPSA88.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 51.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-thiophen-3-yloxypropyl]amino]ethyl]phenoxy]acetic acid
CID 70366796
(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
1-[4-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethyl]phenyl]-3-phenylurea;hydrochloride
CID 52949022
2-[4-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethyl]phenoxy]-1-morpholin-4-ylethanone
CID 67826771
N-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethyl]-2-phenoxyacetamide;oxalic acid
CID 13030874
methyl 2-[4-[2-[[(2R)-2-hydroxy-3-phenoxypropyl]amino]ethoxy]phenoxy]acetate
CID 15034338
N-ethyl-2-[4-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethoxy]phenoxy]acetamide
CID 15174918
(2R)-1-(3-ethylphenoxy)-3-(2-phenylethylamino)propan-2-ol
CID 2114693
(2R)-1-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]-3-phenoxypropan-2-ol
CID 7037801

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethyl]phenoxy]acetic acid (CID 15714008) is 2-[4-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethyl]phenoxy]acetic acid is O=C(O)COc1ccc(CCNC[C@H](O)COc2ccccc2)cc1.
What is the InChIKey of 2-[4-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethyl]phenoxy]acetic acid?
The InChIKey is VCNRIGMDVLIHQL-INIZCTEOSA-N. The full InChI is InChI=1S/C19H23NO5/c21-16(13-24-17-4-2-1-3-5-17)12-20-11-10-15-6-8-18(9-7-15)25-14-19(22)23/h1-9,16,20-21H,10-14H2,(H,22,23)/t16-/m0/s1.
What are the key properties of 2-[4-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethyl]phenoxy]acetic acid?
2-[4-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethyl]phenoxy]acetic acid has a molecular weight of 345.40 g/mol, XLogP of 1.72, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethyl]phenoxy]acetic acid is sourced from PubChem (CID 15714008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).