3-[[4-[[(1S)-2-[[5-(4-tert-butylphenyl)-2-pyridinyl]oxy]-1-phenylethyl]amino]benzoyl]amino]-2-hydroxypropanoic acid

C33H35N3O5 — CID 146224554

IUPAC3-[[4-[[(1S)-2-[[5-(4-tert-butylphenyl)-2-pyridinyl]oxy]-1-phenylethyl]amino]benzoyl]amino]-2-hydroxypropanoic acid
SMILESCC(C)(C)c1ccc(-c2ccc(OC[C@@H](Nc3ccc(C(=O)NCC(O)C(=O)O)cc3)c3ccccc3)nc2)cc1
InChIInChI=1S/C33H35N3O5/c1-33(2,3)26-14-9-22(10-15-26)25-13-18-30(34-19-25)41-21-28(23-7-5-4-6-8-23)36-27-16-11-24(12-17-27)31(38)35-20-29(37)32(39)40/h4-19,28-29,36-37H,20-21H2,1-3H3,(H,35,38)(H,39,40)/t28-,29?/m1/s1
InChIKeyKUVGIMDPXNIWRL-FICMROCWSA-N
MW553.66 g/mol
LogP5.45
Rot. Bonds11

About 3-[[4-[[(1S)-2-[[5-(4-tert-butylphenyl)-2-pyridinyl]oxy]-1-phenylethyl]amino]benzoyl]amino]-2-hydroxypropanoic acid

3-[[4-[[(1S)-2-[[5-(4-tert-butylphenyl)-2-pyridinyl]oxy]-1-phenylethyl]amino]benzoyl]amino]-2-hydroxypropanoic acid (PubChem CID 146224554) has the molecular formula C33H35N3O5 and a molecular weight of 553.66 g/mol. Its IUPAC name is 3-[[4-[[(1S)-2-[[5-(4-tert-butylphenyl)-2-pyridinyl]oxy]-1-phenylethyl]amino]benzoyl]amino]-2-hydroxypropanoic acid.

Molecular Properties

Compound Name3-[[4-[[(1S)-2-[[5-(4-tert-butylphenyl)-2-pyridinyl]oxy]-1-phenylethyl]amino]benzoyl]amino]-2-hydroxypropanoic acid
PubChem CID146224554
Molecular FormulaC33H35N3O5
Molecular Weight553.66 g/mol
Exact Mass553.26
IUPAC Name3-[[4-[[(1S)-2-[[5-(4-tert-butylphenyl)-2-pyridinyl]oxy]-1-phenylethyl]amino]benzoyl]amino]-2-hydroxypropanoic acid
SMILESCC(C)(C)c1ccc(-c2ccc(OC[C@@H](Nc3ccc(C(=O)NCC(O)C(=O)O)cc3)c3ccccc3)nc2)cc1
InChIInChI=1S/C33H35N3O5/c1-33(2,3)26-14-9-22(10-15-26)25-13-18-30(34-19-25)41-21-28(23-7-5-4-6-8-23)36-27-16-11-24(12-17-27)31(38)35-20-29(37)32(39)40/h4-19,28-29,36-37H,20-21H2,1-3H3,(H,35,38)(H,39,40)/t28-,29?/m1/s1
InChIKeyKUVGIMDPXNIWRL-FICMROCWSA-N
XLogP5.45
TPSA120.78 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.66
LogP ≤ 55.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 3-[[4-[[(1S)-2-[[5-(4-tert-butylphenyl)-2-pyridinyl]oxy]-1-phenylethyl]amino]benzoyl]amino]-2-hydroxypropanoic 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

3-[[4-[[(1S)-1-[4-[4-(trifluoromethyl)phenyl]phenyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]amino]benzoyl]amino]propanoic acid
CID 146224314
3-[[4-[[(1S)-2-[[5-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-2-pyridinyl]oxy]-1-[4-(2,4-dichlorophenyl)phenyl]ethyl]amino]benzoyl]amino]propanoic acid
CID 146224390
5-[4-[[(1S)-2-[[5-(1-benzofuran-2-yl)-2-pyridinyl]oxy]-1-[4-(4-methylphenyl)phenyl]ethyl]amino]phenyl]-5-oxopentanoic acid
CID 148647907
3-[[4-[(4-tert-butylphenyl)-[[4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]benzoyl]amino]-2-hydroxypropanoic acid
CID 22311113
4-tert-butyl-N-[2-(dimethylamino)-2-phenylethyl]benzamide
CID 45001444
N-(2-hydroxypropyl)-4-phenylbenzamide
CID 43391038
N-(4-tert-butylphenyl)-4-phenylbenzamide
CID 7914209
3-[(4-tert-butylbenzoyl)amino]-2-methylpropanoic acid
CID 55105588
2-(4-tert-butylanilino)-2-phenylacetic acid
CID 103232176
4-tert-butyl-N-[(3R)-3-hydroxy-3-phenylpropyl]benzamide
CID 97038568
3-[[4-[[1-[[5-(1-benzofuran-2-yl)-2-pyridinyl]oxy]-3-methylpentan-2-yl]amino]benzoyl]amino]propanoic acid
CID 146224503
4-[1-[4-(4-tert-butylphenyl)anilino]-3-methylbutyl]benzamide
CID 141172178

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[(1S)-2-[[5-(4-tert-butylphenyl)-2-pyridinyl]oxy]-1-phenylethyl]amino]benzoyl]amino]-2-hydroxypropanoic acid?
The IUPAC name of 3-[[4-[[(1S)-2-[[5-(4-tert-butylphenyl)-2-pyridinyl]oxy]-1-phenylethyl]amino]benzoyl]amino]-2-hydroxypropanoic acid (CID 146224554) is 3-[[4-[[(1S)-2-[[5-(4-tert-butylphenyl)-2-pyridinyl]oxy]-1-phenylethyl]amino]benzoyl]amino]-2-hydroxypropanoic acid.
What is the SMILES notation for 3-[[4-[[(1S)-2-[[5-(4-tert-butylphenyl)-2-pyridinyl]oxy]-1-phenylethyl]amino]benzoyl]amino]-2-hydroxypropanoic acid?
The canonical SMILES for 3-[[4-[[(1S)-2-[[5-(4-tert-butylphenyl)-2-pyridinyl]oxy]-1-phenylethyl]amino]benzoyl]amino]-2-hydroxypropanoic acid is CC(C)(C)c1ccc(-c2ccc(OC[C@@H](Nc3ccc(C(=O)NCC(O)C(=O)O)cc3)c3ccccc3)nc2)cc1.
What is the InChIKey of 3-[[4-[[(1S)-2-[[5-(4-tert-butylphenyl)-2-pyridinyl]oxy]-1-phenylethyl]amino]benzoyl]amino]-2-hydroxypropanoic acid?
The InChIKey is KUVGIMDPXNIWRL-FICMROCWSA-N. The full InChI is InChI=1S/C33H35N3O5/c1-33(2,3)26-14-9-22(10-15-26)25-13-18-30(34-19-25)41-21-28(23-7-5-4-6-8-23)36-27-16-11-24(12-17-27)31(38)35-20-29(37)32(39)40/h4-19,28-29,36-37H,20-21H2,1-3H3,(H,35,38)(H,39,40)/t28-,29?/m1/s1.
What are the key properties of 3-[[4-[[(1S)-2-[[5-(4-tert-butylphenyl)-2-pyridinyl]oxy]-1-phenylethyl]amino]benzoyl]amino]-2-hydroxypropanoic acid?
3-[[4-[[(1S)-2-[[5-(4-tert-butylphenyl)-2-pyridinyl]oxy]-1-phenylethyl]amino]benzoyl]amino]-2-hydroxypropanoic acid has a molecular weight of 553.66 g/mol, XLogP of 5.45, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[(1S)-2-[[5-(4-tert-butylphenyl)-2-pyridinyl]oxy]-1-phenylethyl]amino]benzoyl]amino]-2-hydroxypropanoic acid is sourced from PubChem (CID 146224554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).