octyl (2R)-2-amino-3-(1H-indol-3-yl)propanoate

C19H28N2O2 — CID 91979300

IUPACoctyl (2R)-2-amino-3-(1H-indol-3-yl)propanoate
SMILESCCCCCCCCOC(=O)[C@H](N)Cc1c[nH]c2ccccc12
InChIInChI=1S/C19H28N2O2/c1-2-3-4-5-6-9-12-23-19(22)17(20)13-15-14-21-18-11-8-7-10-16(15)18/h7-8,10-11,14,17,21H,2-6,9,12-13,20H2,1H3/t17-/m1/s1
InChIKeyLEYORBXXAFPSGY-QGZVFWFLSA-N
MW316.44 g/mol
LogP3.94
Rot. Bonds10

About octyl (2R)-2-amino-3-(1H-indol-3-yl)propanoate

octyl (2R)-2-amino-3-(1H-indol-3-yl)propanoate (PubChem CID 91979300) has the molecular formula C19H28N2O2 and a molecular weight of 316.44 g/mol. Its IUPAC name is octyl (2R)-2-amino-3-(1H-indol-3-yl)propanoate.

Molecular Properties

Compound Nameoctyl (2R)-2-amino-3-(1H-indol-3-yl)propanoate
PubChem CID91979300
Molecular FormulaC19H28N2O2
Molecular Weight316.44 g/mol
Exact Mass316.22
IUPAC Nameoctyl (2R)-2-amino-3-(1H-indol-3-yl)propanoate
SMILESCCCCCCCCOC(=O)[C@H](N)Cc1c[nH]c2ccccc12
InChIInChI=1S/C19H28N2O2/c1-2-3-4-5-6-9-12-23-19(22)17(20)13-15-14-21-18-11-8-7-10-16(15)18/h7-8,10-11,14,17,21H,2-6,9,12-13,20H2,1H3/t17-/m1/s1
InChIKeyLEYORBXXAFPSGY-QGZVFWFLSA-N
XLogP3.94
TPSA68.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

hexyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate
CID 11601701
dodecyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate
CID 54155349
4-aminobutyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate
CID 139681771
ethyl (2R)-2-amino-3-(1H-indol-3-yl)propanoate
CID 688583
3-methoxypropyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate
CID 104911563
ethyl 2-amino-3-(1H-indol-3-yl)propanoate chloride
CID 16637454
4-methylpentyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate
CID 104911579
3-methylbutyl 2-amino-3-(1H-indol-3-yl)propanoate
CID 22597671
8-(4-phenylmethoxyphenoxy)octyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate
CID 16720427
benzyl 5-[2-amino-3-(1H-indol-3-yl)propanoyl]oxypentanoate
CID 155115353
2-amino-3-(1H-indol-3-yl)propanoic acid;octanoic acid
CID 66739290
(2S)-2-amino-N-hexyl-3-(1H-indol-3-yl)-N-methylpropanamide
CID 58658506

Frequently Asked Questions

What is the IUPAC name of octyl (2R)-2-amino-3-(1H-indol-3-yl)propanoate?
The IUPAC name of octyl (2R)-2-amino-3-(1H-indol-3-yl)propanoate (CID 91979300) is octyl (2R)-2-amino-3-(1H-indol-3-yl)propanoate.
What is the SMILES notation for octyl (2R)-2-amino-3-(1H-indol-3-yl)propanoate?
The canonical SMILES for octyl (2R)-2-amino-3-(1H-indol-3-yl)propanoate is CCCCCCCCOC(=O)[C@H](N)Cc1c[nH]c2ccccc12.
What is the InChIKey of octyl (2R)-2-amino-3-(1H-indol-3-yl)propanoate?
The InChIKey is LEYORBXXAFPSGY-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H28N2O2/c1-2-3-4-5-6-9-12-23-19(22)17(20)13-15-14-21-18-11-8-7-10-16(15)18/h7-8,10-11,14,17,21H,2-6,9,12-13,20H2,1H3/t17-/m1/s1.
What are the key properties of octyl (2R)-2-amino-3-(1H-indol-3-yl)propanoate?
octyl (2R)-2-amino-3-(1H-indol-3-yl)propanoate has a molecular weight of 316.44 g/mol, XLogP of 3.94, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octyl (2R)-2-amino-3-(1H-indol-3-yl)propanoate is sourced from PubChem (CID 91979300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).