2-[4-[2-[[(1S)-1-(6-amino-3-pyridinyl)-1-hydroxyethyl]amino]ethoxy]phenyl]acetic acid

C17H21N3O4 — CID 67581075

IUPAC2-[4-[2-[[(1S)-1-(6-amino-3-pyridinyl)-1-hydroxyethyl]amino]ethoxy]phenyl]acetic acid
SMILESC[C@@](O)(NCCOc1ccc(CC(=O)O)cc1)c1ccc(N)nc1
InChIInChI=1S/C17H21N3O4/c1-17(23,13-4-7-15(18)19-11-13)20-8-9-24-14-5-2-12(3-6-14)10-16(21)22/h2-7,11,20,23H,8-10H2,1H3,(H2,18,19)(H,21,22)/t17-/m0/s1
InChIKeyVYKPVXQYYSKUGL-KRWDZBQOSA-N
MW331.37 g/mol
LogP1.12
Rot. Bonds8

About 2-[4-[2-[[(1S)-1-(6-amino-3-pyridinyl)-1-hydroxyethyl]amino]ethoxy]phenyl]acetic acid

2-[4-[2-[[(1S)-1-(6-amino-3-pyridinyl)-1-hydroxyethyl]amino]ethoxy]phenyl]acetic acid (PubChem CID 67581075) has the molecular formula C17H21N3O4 and a molecular weight of 331.37 g/mol. Its IUPAC name is 2-[4-[2-[[(1S)-1-(6-amino-3-pyridinyl)-1-hydroxyethyl]amino]ethoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[2-[[(1S)-1-(6-amino-3-pyridinyl)-1-hydroxyethyl]amino]ethoxy]phenyl]acetic acid
PubChem CID67581075
Molecular FormulaC17H21N3O4
Molecular Weight331.37 g/mol
Exact Mass331.15
IUPAC Name2-[4-[2-[[(1S)-1-(6-amino-3-pyridinyl)-1-hydroxyethyl]amino]ethoxy]phenyl]acetic acid
SMILESC[C@@](O)(NCCOc1ccc(CC(=O)O)cc1)c1ccc(N)nc1
InChIInChI=1S/C17H21N3O4/c1-17(23,13-4-7-15(18)19-11-13)20-8-9-24-14-5-2-12(3-6-14)10-16(21)22/h2-7,11,20,23H,8-10H2,1H3,(H2,18,19)(H,21,22)/t17-/m0/s1
InChIKeyVYKPVXQYYSKUGL-KRWDZBQOSA-N
XLogP1.12
TPSA117.70 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 51.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-[4-(3-hydroxy-3-methylbutoxy)phenyl]acetic acid
CID 79361796
2-[4-[(4-tert-butylphenyl)methoxy]phenyl]acetic acid
CID 45398570
2-[4-[(4-tert-butylphenoxy)methyl]phenyl]acetic acid
CID 20985349
2-[4-[3-[1-(4-tert-butylphenyl)ethylideneamino]oxypropoxy]phenyl]acetic acid
CID 72975664
2-[4-(3-amino-2,2-dimethylpropoxy)phenyl]acetic acid
CID 117094919
2-[4-(2-chloroethoxy)phenyl]acetic acid
CID 22615229
4-[3-(4-tert-butylanilino)propoxy]benzoic acid
CID 14882817
4-(aminomethyl)-N-[2-(4-tert-butylphenoxy)ethyl]benzamide
CID 119271557
2-[4-(2,2-difluoropropoxy)phenyl]acetic acid
CID 84693365
4-[2-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]ethoxy]benzoic acid
CID 103261463
[4-[2-[[1-hydroxy-1-(tetrazolo[1,5-a]pyridin-6-yl)ethyl]amino]ethoxy]phenyl] propanoate
CID 57320789
N-[2-(4-methylphenoxy)ethyl]-2-(4-methylphenyl)acetamide
CID 40724453

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[[(1S)-1-(6-amino-3-pyridinyl)-1-hydroxyethyl]amino]ethoxy]phenyl]acetic acid?
The IUPAC name of 2-[4-[2-[[(1S)-1-(6-amino-3-pyridinyl)-1-hydroxyethyl]amino]ethoxy]phenyl]acetic acid (CID 67581075) is 2-[4-[2-[[(1S)-1-(6-amino-3-pyridinyl)-1-hydroxyethyl]amino]ethoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[2-[[(1S)-1-(6-amino-3-pyridinyl)-1-hydroxyethyl]amino]ethoxy]phenyl]acetic acid?
The canonical SMILES for 2-[4-[2-[[(1S)-1-(6-amino-3-pyridinyl)-1-hydroxyethyl]amino]ethoxy]phenyl]acetic acid is C[C@@](O)(NCCOc1ccc(CC(=O)O)cc1)c1ccc(N)nc1.
What is the InChIKey of 2-[4-[2-[[(1S)-1-(6-amino-3-pyridinyl)-1-hydroxyethyl]amino]ethoxy]phenyl]acetic acid?
The InChIKey is VYKPVXQYYSKUGL-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H21N3O4/c1-17(23,13-4-7-15(18)19-11-13)20-8-9-24-14-5-2-12(3-6-14)10-16(21)22/h2-7,11,20,23H,8-10H2,1H3,(H2,18,19)(H,21,22)/t17-/m0/s1.
What are the key properties of 2-[4-[2-[[(1S)-1-(6-amino-3-pyridinyl)-1-hydroxyethyl]amino]ethoxy]phenyl]acetic acid?
2-[4-[2-[[(1S)-1-(6-amino-3-pyridinyl)-1-hydroxyethyl]amino]ethoxy]phenyl]acetic acid has a molecular weight of 331.37 g/mol, XLogP of 1.12, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[[(1S)-1-(6-amino-3-pyridinyl)-1-hydroxyethyl]amino]ethoxy]phenyl]acetic acid is sourced from PubChem (CID 67581075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).