Phenylpropanoic acid derivative, 59

C22H25N3O2 — CID 44263424

IUPAC(2S)-3-[4-[3-[methyl(pyridin-2-yl)amino]propyl]phenyl]-2-pyrrol-1-ylpropanoic acid
SMILESCN(CCCC1=CC=C(C=C1)C[C@@H](C(=O)O)N2C=CC=C2)C3=CC=CC=N3
InChIInChI=1S/C22H25N3O2/c1-24(21-8-2-3-13-23-21)14-6-7-18-9-11-19(12-10-18)17-20(22(26)27)25-15-4-5-16-25/h2-5,8-13,15-16,20H,6-7,14,17H2,1H3,(H,26,27)/t20-/m0/s1
InChIKeyUHNBBKCHPZLRHF-FQEVSTJZSA-N
MW363.50 g/mol
LogP4.00
Rot. Bonds9

About Phenylpropanoic acid derivative, 59

Phenylpropanoic acid derivative, 59 (PubChem CID 44263424) has the molecular formula C22H25N3O2 and a molecular weight of 363.50 g/mol. Its IUPAC name is (2S)-3-[4-[3-[methyl(pyridin-2-yl)amino]propyl]phenyl]-2-pyrrol-1-ylpropanoic acid.

Molecular Properties

Compound NamePhenylpropanoic acid derivative, 59
PubChem CID44263424
Molecular FormulaC22H25N3O2
Molecular Weight363.50 g/mol
Exact Mass363.19
IUPAC Name(2S)-3-[4-[3-[methyl(pyridin-2-yl)amino]propyl]phenyl]-2-pyrrol-1-ylpropanoic acid
SMILESCN(CCCC1=CC=C(C=C1)C[C@@H](C(=O)O)N2C=CC=C2)C3=CC=CC=N3
InChIInChI=1S/C22H25N3O2/c1-24(21-8-2-3-13-23-21)14-6-7-18-9-11-19(12-10-18)17-20(22(26)27)25-15-4-5-16-25/h2-5,8-13,15-16,20H,6-7,14,17H2,1H3,(H,26,27)/t20-/m0/s1
InChIKeyUHNBBKCHPZLRHF-FQEVSTJZSA-N
XLogP4.00
TPSA58.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity445

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.50
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Phenylpropanoic acid derivative, 36
CID 44263420
Phenylpropanoic acid derivative, 32
CID 44263418
Phenylpropanoic acid derivative, 33
CID 44263419
Phenylpropanoic acid derivative, 44
CID 44263422
Phenylpropanoic acid derivative, 60
CID 44263425
(R)-Cyclohexyl-{(3S,4S)-3-phenyl-4-[4-(propyl-pyridin-2-yl-amino)-piperidin-1-ylmethyl]-pyrrolidin-1-yl}-acetic acid
CID 505878
(R)-2-cyclohexyl-2-((3S,4S)-3-phenyl-4-((4-(propyl(pyrimidin-2-yl)amino)piperidin-1-yl)methyl)pyrrolidin-1-yl)acetic acid
CID 505880
7-[(5,6-Diphenylpyrazin-2-yl)-methylamino]heptanoic acid
CID 18452622
(R)-3-Cyclobutyl-2-{(3S,4S)-3-(3-fluoro-phenyl)-4-[4-(propyl-pyrimidin-4-yl-amino)-piperidin-1-ylmethyl]-pyrrolidin-1-yl}-propionic acid
CID 44357063
2-[5-(2,2-Dimethylbutyl)-2-[2-(4-pyridin-2-ylphenyl)ethyl]imidazol-1-yl]acetic acid
CID 155520679
6-[(5,6-Diphenylpyrazin-2-yl)-methylamino]hexanoic acid
CID 18452660
8-[(5,6-Diphenylpyrazin-2-yl)-methylamino]octanoic acid
CID 18452661

Frequently Asked Questions

What is the IUPAC name of Phenylpropanoic acid derivative, 59?
The IUPAC name of Phenylpropanoic acid derivative, 59 (CID 44263424) is (2S)-3-[4-[3-[methyl(pyridin-2-yl)amino]propyl]phenyl]-2-pyrrol-1-ylpropanoic acid.
What is the SMILES notation for Phenylpropanoic acid derivative, 59?
The canonical SMILES for Phenylpropanoic acid derivative, 59 is CN(CCCC1=CC=C(C=C1)C[C@@H](C(=O)O)N2C=CC=C2)C3=CC=CC=N3.
What is the InChIKey of Phenylpropanoic acid derivative, 59?
The InChIKey is UHNBBKCHPZLRHF-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H25N3O2/c1-24(21-8-2-3-13-23-21)14-6-7-18-9-11-19(12-10-18)17-20(22(26)27)25-15-4-5-16-25/h2-5,8-13,15-16,20H,6-7,14,17H2,1H3,(H,26,27)/t20-/m0/s1.
What are the key properties of Phenylpropanoic acid derivative, 59?
Phenylpropanoic acid derivative, 59 has a molecular weight of 363.50 g/mol, XLogP of 4.00, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for Phenylpropanoic acid derivative, 59 is sourced from PubChem (CID 44263424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).