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

C17H24N2O2 — CID 11601701

IUPAChexyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate
SMILESCCCCCCOC(=O)[C@@H](N)Cc1c[nH]c2ccccc12
InChIInChI=1S/C17H24N2O2/c1-2-3-4-7-10-21-17(20)15(18)11-13-12-19-16-9-6-5-8-14(13)16/h5-6,8-9,12,15,19H,2-4,7,10-11,18H2,1H3/t15-/m0/s1
InChIKeyLWDIIWMAIJFEOK-HNNXBMFYSA-N
MW288.39 g/mol
LogP3.16
Rot. Bonds8

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

hexyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate (PubChem CID 11601701) has the molecular formula C17H24N2O2 and a molecular weight of 288.39 g/mol. Its IUPAC name is hexyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate.

Molecular Properties

Compound Namehexyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate
PubChem CID11601701
Molecular FormulaC17H24N2O2
Molecular Weight288.39 g/mol
Exact Mass288.18
IUPAC Namehexyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate
SMILESCCCCCCOC(=O)[C@@H](N)Cc1c[nH]c2ccccc12
InChIInChI=1S/C17H24N2O2/c1-2-3-4-7-10-21-17(20)15(18)11-13-12-19-16-9-6-5-8-14(13)16/h5-6,8-9,12,15,19H,2-4,7,10-11,18H2,1H3/t15-/m0/s1
InChIKeyLWDIIWMAIJFEOK-HNNXBMFYSA-N
XLogP3.16
TPSA68.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 53.16
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

dodecyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate
CID 54155349
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 hexyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate?
The IUPAC name of hexyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate (CID 11601701) is hexyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate.
What is the SMILES notation for hexyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate?
The canonical SMILES for hexyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate is CCCCCCOC(=O)[C@@H](N)Cc1c[nH]c2ccccc12.
What is the InChIKey of hexyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate?
The InChIKey is LWDIIWMAIJFEOK-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H24N2O2/c1-2-3-4-7-10-21-17(20)15(18)11-13-12-19-16-9-6-5-8-14(13)16/h5-6,8-9,12,15,19H,2-4,7,10-11,18H2,1H3/t15-/m0/s1.
What are the key properties of hexyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate?
hexyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate has a molecular weight of 288.39 g/mol, XLogP of 3.16, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate is sourced from PubChem (CID 11601701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).