2-[4-[[[2-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrimidine-5-carbonyl]amino]methyl]phenyl]propanoic acid

C28H32N4O5 — CID 118366228

IUPAC2-[4-[[[2-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrimidine-5-carbonyl]amino]methyl]phenyl]propanoic acid
SMILESCCOc1ccccc1O[C@@H]1CCCN(c2ncc(C(=O)NCc3ccc(C(C)C(=O)O)cc3)cn2)C1
InChIInChI=1S/C28H32N4O5/c1-3-36-24-8-4-5-9-25(24)37-23-7-6-14-32(18-23)28-30-16-22(17-31-28)26(33)29-15-20-10-12-21(13-11-20)19(2)27(34)35/h4-5,8-13,16-17,19,23H,3,6-7,14-15,18H2,1-2H3,(H,29,33)(H,34,35)/t19?,23-/m1/s1
InChIKeyHNGZAMQTMXHCOA-LEQGEALCSA-N
MW504.59 g/mol
LogP4.04
Rot. Bonds10

About 2-[4-[[[2-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrimidine-5-carbonyl]amino]methyl]phenyl]propanoic acid

2-[4-[[[2-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrimidine-5-carbonyl]amino]methyl]phenyl]propanoic acid (PubChem CID 118366228) has the molecular formula C28H32N4O5 and a molecular weight of 504.59 g/mol. Its IUPAC name is 2-[4-[[[2-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrimidine-5-carbonyl]amino]methyl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-[4-[[[2-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrimidine-5-carbonyl]amino]methyl]phenyl]propanoic acid
PubChem CID118366228
Molecular FormulaC28H32N4O5
Molecular Weight504.59 g/mol
Exact Mass504.24
IUPAC Name2-[4-[[[2-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrimidine-5-carbonyl]amino]methyl]phenyl]propanoic acid
SMILESCCOc1ccccc1O[C@@H]1CCCN(c2ncc(C(=O)NCc3ccc(C(C)C(=O)O)cc3)cn2)C1
InChIInChI=1S/C28H32N4O5/c1-3-36-24-8-4-5-9-25(24)37-23-7-6-14-32(18-23)28-30-16-22(17-31-28)26(33)29-15-20-10-12-21(13-11-20)19(2)27(34)35/h4-5,8-13,16-17,19,23H,3,6-7,14-15,18H2,1-2H3,(H,29,33)(H,34,35)/t19?,23-/m1/s1
InChIKeyHNGZAMQTMXHCOA-LEQGEALCSA-N
XLogP4.04
TPSA113.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.59
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[4-[[[2-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrimidine-5-carbonyl]amino]methyl]phenyl]propanoic 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

4-[[[2-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrimidine-5-carbonyl]amino]methyl]benzoic acid
CID 118366214
2-[2-[[[2-[3-(2-ethoxyphenoxy)piperidin-1-yl]pyrimidine-5-carbonyl]amino]methyl]phenyl]acetic acid
CID 118366237
3-[[[2-[3-(2-ethoxyphenoxy)piperidin-1-yl]pyrimidine-5-carbonyl]amino]methyl]-4-fluorobenzoic acid
CID 118366220
2-[3-(2-ethoxyphenoxy)piperidin-1-yl]-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]pyrimidine-5-carboxamide
CID 136970197
2-[[2-[3-(2-ethoxyphenoxy)piperidin-1-yl]pyrimidine-5-carbonyl]amino]cyclopentane-1-carboxylic acid
CID 118366256
N-[(5-bromo-2-methoxyphenyl)methyl]-2-[3-(2-ethoxyphenoxy)piperidin-1-yl]pyrimidine-5-carboxamide
CID 166709056
2-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]-N-[2-(3-hydroxypyrazolidin-4-yl)ethyl]pyrimidine-5-carboxamide
CID 138403894
N-[(4-bromo-2-methylphenyl)methyl]-2-[(3R)-3-(2-methoxyphenoxy)piperidin-1-yl]pyrimidine-5-carboxamide
CID 156827869
4-[2-[[6-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]-2-oxoethyl]benzoic acid
CID 156541501
N-[(4-chlorophenyl)methyl]-2-(3-methylpiperidin-1-yl)pyrimidine-5-carboxamide
CID 109257604
2-[4-[2-[[6-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]amino]-2-oxoethyl]phenyl]acetic acid
CID 156541353
2-[[6-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrazin-2-yl]carbamoyl]benzoic acid
CID 156541338

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[[2-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrimidine-5-carbonyl]amino]methyl]phenyl]propanoic acid?
The IUPAC name of 2-[4-[[[2-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrimidine-5-carbonyl]amino]methyl]phenyl]propanoic acid (CID 118366228) is 2-[4-[[[2-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrimidine-5-carbonyl]amino]methyl]phenyl]propanoic acid.
What is the SMILES notation for 2-[4-[[[2-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrimidine-5-carbonyl]amino]methyl]phenyl]propanoic acid?
The canonical SMILES for 2-[4-[[[2-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrimidine-5-carbonyl]amino]methyl]phenyl]propanoic acid is CCOc1ccccc1O[C@@H]1CCCN(c2ncc(C(=O)NCc3ccc(C(C)C(=O)O)cc3)cn2)C1.
What is the InChIKey of 2-[4-[[[2-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrimidine-5-carbonyl]amino]methyl]phenyl]propanoic acid?
The InChIKey is HNGZAMQTMXHCOA-LEQGEALCSA-N. The full InChI is InChI=1S/C28H32N4O5/c1-3-36-24-8-4-5-9-25(24)37-23-7-6-14-32(18-23)28-30-16-22(17-31-28)26(33)29-15-20-10-12-21(13-11-20)19(2)27(34)35/h4-5,8-13,16-17,19,23H,3,6-7,14-15,18H2,1-2H3,(H,29,33)(H,34,35)/t19?,23-/m1/s1.
What are the key properties of 2-[4-[[[2-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrimidine-5-carbonyl]amino]methyl]phenyl]propanoic acid?
2-[4-[[[2-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrimidine-5-carbonyl]amino]methyl]phenyl]propanoic acid has a molecular weight of 504.59 g/mol, XLogP of 4.04, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[[2-[(3R)-3-(2-ethoxyphenoxy)piperidin-1-yl]pyrimidine-5-carbonyl]amino]methyl]phenyl]propanoic acid is sourced from PubChem (CID 118366228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).