dodecyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate

C23H36N2O2 — CID 54155349

IUPACdodecyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate
SMILESCCCCCCCCCCCCOC(=O)[C@@H](N)Cc1c[nH]c2ccccc12
InChIInChI=1S/C23H36N2O2/c1-2-3-4-5-6-7-8-9-10-13-16-27-23(26)21(24)17-19-18-25-22-15-12-11-14-20(19)22/h11-12,14-15,18,21,25H,2-10,13,16-17,24H2,1H3/t21-/m0/s1
InChIKeyOKQWEDYIOJHUBW-NRFANRHFSA-N
MW372.55 g/mol
LogP5.50
Rot. Bonds14

About dodecyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate

dodecyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate (PubChem CID 54155349) has the molecular formula C23H36N2O2 and a molecular weight of 372.55 g/mol. Its IUPAC name is dodecyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate.

Molecular Properties

Compound Namedodecyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate
PubChem CID54155349
Molecular FormulaC23H36N2O2
Molecular Weight372.55 g/mol
Exact Mass372.28
IUPAC Namedodecyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate
SMILESCCCCCCCCCCCCOC(=O)[C@@H](N)Cc1c[nH]c2ccccc12
InChIInChI=1S/C23H36N2O2/c1-2-3-4-5-6-7-8-9-10-13-16-27-23(26)21(24)17-19-18-25-22-15-12-11-14-20(19)22/h11-12,14-15,18,21,25H,2-10,13,16-17,24H2,1H3/t21-/m0/s1
InChIKeyOKQWEDYIOJHUBW-NRFANRHFSA-N
XLogP5.50
TPSA68.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.55
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze dodecyl (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

hexyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate
CID 11601701
octyl (2R)-2-amino-3-(1H-indol-3-yl)propanoate
CID 91979300
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 dodecyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate?
The IUPAC name of dodecyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate (CID 54155349) is dodecyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate.
What is the SMILES notation for dodecyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate?
The canonical SMILES for dodecyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate is CCCCCCCCCCCCOC(=O)[C@@H](N)Cc1c[nH]c2ccccc12.
What is the InChIKey of dodecyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate?
The InChIKey is OKQWEDYIOJHUBW-NRFANRHFSA-N. The full InChI is InChI=1S/C23H36N2O2/c1-2-3-4-5-6-7-8-9-10-13-16-27-23(26)21(24)17-19-18-25-22-15-12-11-14-20(19)22/h11-12,14-15,18,21,25H,2-10,13,16-17,24H2,1H3/t21-/m0/s1.
What are the key properties of dodecyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate?
dodecyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate has a molecular weight of 372.55 g/mol, XLogP of 5.50, 14 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate is sourced from PubChem (CID 54155349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).