8-(4-phenylmethoxyphenoxy)octyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate

C32H38N2O4 — CID 16720427

IUPAC8-(4-phenylmethoxyphenoxy)octyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate
SMILESN[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCCCCCCCCOc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C32H38N2O4/c33-30(22-26-23-34-31-15-9-8-14-29(26)31)32(35)37-21-11-4-2-1-3-10-20-36-27-16-18-28(19-17-27)38-24-25-12-6-5-7-13-25/h5-9,12-19,23,30,34H,1-4,10-11,20-22,24,33H2/t30-/m0/s1
InChIKeyPUHCBHVLVOXWEG-PMERELPUSA-N
MW514.67 g/mol
LogP6.58
Rot. Bonds16

About 8-(4-phenylmethoxyphenoxy)octyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate

8-(4-phenylmethoxyphenoxy)octyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate (PubChem CID 16720427) has the molecular formula C32H38N2O4 and a molecular weight of 514.67 g/mol. Its IUPAC name is 8-(4-phenylmethoxyphenoxy)octyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate.

Molecular Properties

Compound Name8-(4-phenylmethoxyphenoxy)octyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate
PubChem CID16720427
Molecular FormulaC32H38N2O4
Molecular Weight514.67 g/mol
Exact Mass514.28
IUPAC Name8-(4-phenylmethoxyphenoxy)octyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate
SMILESN[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCCCCCCCCOc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C32H38N2O4/c33-30(22-26-23-34-31-15-9-8-14-29(26)31)32(35)37-21-11-4-2-1-3-10-20-36-27-16-18-28(19-17-27)38-24-25-12-6-5-7-13-25/h5-9,12-19,23,30,34H,1-4,10-11,20-22,24,33H2/t30-/m0/s1
InChIKeyPUHCBHVLVOXWEG-PMERELPUSA-N
XLogP6.58
TPSA86.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.67
LogP ≤ 56.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 8-(4-phenylmethoxyphenoxy)octyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate 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

benzyl 5-[2-amino-3-(1H-indol-3-yl)propanoyl]oxypentanoate
CID 155115353
benzyl 2-amino-3-(1H-indol-3-yl)propanoate;hydrochloride
CID 3084617
benzyl (2R)-2-amino-3-(1H-indol-3-yl)propanoate;hydrochloride
CID 44629900
4-aminobutyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate
CID 139681771
hexyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate
CID 11601701
dodecyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate
CID 54155349
octyl (2R)-2-amino-3-(1H-indol-3-yl)propanoate
CID 91979300
8-(4-phenylmethoxyphenoxy)octyl (2S)-2-amino-3-(4-hydroxyphenyl)propanoate
CID 16720426
3-methoxypropyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate
CID 104911563
4-methylpentyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate
CID 104911579
methyl (2S)-2-amino-3-(6-phenylmethoxy-1H-indol-3-yl)propanoate
CID 94003873
3-methylbutyl 2-amino-3-(1H-indol-3-yl)propanoate
CID 22597671

Frequently Asked Questions

What is the IUPAC name of 8-(4-phenylmethoxyphenoxy)octyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate?
The IUPAC name of 8-(4-phenylmethoxyphenoxy)octyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate (CID 16720427) is 8-(4-phenylmethoxyphenoxy)octyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate.
What is the SMILES notation for 8-(4-phenylmethoxyphenoxy)octyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate?
The canonical SMILES for 8-(4-phenylmethoxyphenoxy)octyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate is N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCCCCCCCCOc1ccc(OCc2ccccc2)cc1.
What is the InChIKey of 8-(4-phenylmethoxyphenoxy)octyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate?
The InChIKey is PUHCBHVLVOXWEG-PMERELPUSA-N. The full InChI is InChI=1S/C32H38N2O4/c33-30(22-26-23-34-31-15-9-8-14-29(26)31)32(35)37-21-11-4-2-1-3-10-20-36-27-16-18-28(19-17-27)38-24-25-12-6-5-7-13-25/h5-9,12-19,23,30,34H,1-4,10-11,20-22,24,33H2/t30-/m0/s1.
What are the key properties of 8-(4-phenylmethoxyphenoxy)octyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate?
8-(4-phenylmethoxyphenoxy)octyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate has a molecular weight of 514.67 g/mol, XLogP of 6.58, 16 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-phenylmethoxyphenoxy)octyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate is sourced from PubChem (CID 16720427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).