(2S)-2-[[4-[3-(5-ethyl-2-pyridinyl)propoxy]phenyl]methyl]-2-pyrrol-1-ylbutanoic acid

C25H30N2O3 — CID 10294775

IUPAC(2S)-2-[[4-[3-(5-ethyl-2-pyridinyl)propoxy]phenyl]methyl]-2-pyrrol-1-ylbutanoic acid
SMILESCCc1ccc(CCCOc2ccc(C[C@@](CC)(C(=O)O)n3cccc3)cc2)nc1
InChIInChI=1S/C25H30N2O3/c1-3-20-9-12-22(26-19-20)8-7-17-30-23-13-10-21(11-14-23)18-25(4-2,24(28)29)27-15-5-6-16-27/h5-6,9-16,19H,3-4,7-8,17-18H2,1-2H3,(H,28,29)/t25-/m0/s1
InChIKeyHCMNBWZCGLQONA-VWLOTQADSA-N
MW406.53 g/mol
LogP4.89
Rot. Bonds11

About (2S)-2-[[4-[3-(5-ethyl-2-pyridinyl)propoxy]phenyl]methyl]-2-pyrrol-1-ylbutanoic acid

(2S)-2-[[4-[3-(5-ethyl-2-pyridinyl)propoxy]phenyl]methyl]-2-pyrrol-1-ylbutanoic acid (PubChem CID 10294775) has the molecular formula C25H30N2O3 and a molecular weight of 406.53 g/mol. Its IUPAC name is (2S)-2-[[4-[3-(5-ethyl-2-pyridinyl)propoxy]phenyl]methyl]-2-pyrrol-1-ylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[3-(5-ethyl-2-pyridinyl)propoxy]phenyl]methyl]-2-pyrrol-1-ylbutanoic acid
PubChem CID10294775
Molecular FormulaC25H30N2O3
Molecular Weight406.53 g/mol
Exact Mass406.23
IUPAC Name(2S)-2-[[4-[3-(5-ethyl-2-pyridinyl)propoxy]phenyl]methyl]-2-pyrrol-1-ylbutanoic acid
SMILESCCc1ccc(CCCOc2ccc(C[C@@](CC)(C(=O)O)n3cccc3)cc2)nc1
InChIInChI=1S/C25H30N2O3/c1-3-20-9-12-22(26-19-20)8-7-17-30-23-13-10-21(11-14-23)18-25(4-2,24(28)29)27-15-5-6-16-27/h5-6,9-16,19H,3-4,7-8,17-18H2,1-2H3,(H,28,29)/t25-/m0/s1
InChIKeyHCMNBWZCGLQONA-VWLOTQADSA-N
XLogP4.89
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-3-fluoro-2-pyrrol-1-ylpropanoic acid
CID 10272074
2-amino-3-[4-[3-(5-ethyl-2-pyridinyl)propoxy]phenyl]propanoic acid
CID 142964377
2-[3-[3-(5-ethyl-2-pyridinyl)propoxy]phenyl]-2-methoxypropanoic acid
CID 19086927
(2S)-2-pyrrol-1-yl-2-[[4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]methyl]butanoic acid
CID 10255135
4-[2-(5-ethyl-2-pyridinyl)ethoxy]benzaldehyde;oxalic acid
CID 87789776
2-bromo-3-[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]prop-2-enoic acid
CID 141245555
4-(5-ethyl-2-pyridinyl)butan-1-ol
CID 79737697
(2R)-2-ethoxy-3-[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]propanoic acid
CID 67367096
2-[2-(4-bromophenoxy)ethyl]-5-ethylpyridine;sulfuric acid
CID 131698614
2-(5-ethyl-2-pyridinyl)ethanol;4-[2-(5-ethyl-2-pyridinyl)ethoxy]benzaldehyde
CID 158188022
ethyl 2-[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]propanoate
CID 53249782
CID 87897089
CID 87897089

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[3-(5-ethyl-2-pyridinyl)propoxy]phenyl]methyl]-2-pyrrol-1-ylbutanoic acid?
The IUPAC name of (2S)-2-[[4-[3-(5-ethyl-2-pyridinyl)propoxy]phenyl]methyl]-2-pyrrol-1-ylbutanoic acid (CID 10294775) is (2S)-2-[[4-[3-(5-ethyl-2-pyridinyl)propoxy]phenyl]methyl]-2-pyrrol-1-ylbutanoic acid.
What is the SMILES notation for (2S)-2-[[4-[3-(5-ethyl-2-pyridinyl)propoxy]phenyl]methyl]-2-pyrrol-1-ylbutanoic acid?
The canonical SMILES for (2S)-2-[[4-[3-(5-ethyl-2-pyridinyl)propoxy]phenyl]methyl]-2-pyrrol-1-ylbutanoic acid is CCc1ccc(CCCOc2ccc(C[C@@](CC)(C(=O)O)n3cccc3)cc2)nc1.
What is the InChIKey of (2S)-2-[[4-[3-(5-ethyl-2-pyridinyl)propoxy]phenyl]methyl]-2-pyrrol-1-ylbutanoic acid?
The InChIKey is HCMNBWZCGLQONA-VWLOTQADSA-N. The full InChI is InChI=1S/C25H30N2O3/c1-3-20-9-12-22(26-19-20)8-7-17-30-23-13-10-21(11-14-23)18-25(4-2,24(28)29)27-15-5-6-16-27/h5-6,9-16,19H,3-4,7-8,17-18H2,1-2H3,(H,28,29)/t25-/m0/s1.
What are the key properties of (2S)-2-[[4-[3-(5-ethyl-2-pyridinyl)propoxy]phenyl]methyl]-2-pyrrol-1-ylbutanoic acid?
(2S)-2-[[4-[3-(5-ethyl-2-pyridinyl)propoxy]phenyl]methyl]-2-pyrrol-1-ylbutanoic acid has a molecular weight of 406.53 g/mol, XLogP of 4.89, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[3-(5-ethyl-2-pyridinyl)propoxy]phenyl]methyl]-2-pyrrol-1-ylbutanoic acid is sourced from PubChem (CID 10294775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).