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

C17H24N2O2 — CID 104911579

IUPAC4-methylpentyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate
SMILESCC(C)CCCOC(=O)[C@@H](N)Cc1c[nH]c2ccccc12
InChIInChI=1S/C17H24N2O2/c1-12(2)6-5-9-21-17(20)15(18)10-13-11-19-16-8-4-3-7-14(13)16/h3-4,7-8,11-12,15,19H,5-6,9-10,18H2,1-2H3/t15-/m0/s1
InChIKeyBVXJLTKQTHERFB-HNNXBMFYSA-N
MW288.39 g/mol
LogP3.02
Rot. Bonds7

About 4-methylpentyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate

4-methylpentyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate (PubChem CID 104911579) has the molecular formula C17H24N2O2 and a molecular weight of 288.39 g/mol. Its IUPAC name is 4-methylpentyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate.

Molecular Properties

Compound Name4-methylpentyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate
PubChem CID104911579
Molecular FormulaC17H24N2O2
Molecular Weight288.39 g/mol
Exact Mass288.18
IUPAC Name4-methylpentyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate
SMILESCC(C)CCCOC(=O)[C@@H](N)Cc1c[nH]c2ccccc12
InChIInChI=1S/C17H24N2O2/c1-12(2)6-5-9-21-17(20)15(18)10-13-11-19-16-8-4-3-7-14(13)16/h3-4,7-8,11-12,15,19H,5-6,9-10,18H2,1-2H3/t15-/m0/s1
InChIKeyBVXJLTKQTHERFB-HNNXBMFYSA-N
XLogP3.02
TPSA68.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 53.02
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

3-methylbutyl 2-amino-3-(1H-indol-3-yl)propanoate
CID 22597671
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
3-methoxypropyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate
CID 104911563
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
[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl] (2S)-2-amino-4-methylpentanoate
CID 54443221
ethyl 2-amino-3-(1H-indol-3-yl)propanoate chloride
CID 16637454
sulfanyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate
CID 175583817
1-methoxypropan-2-yl 2-amino-3-(1H-indol-3-yl)propanoate
CID 114351164
8-(4-phenylmethoxyphenoxy)octyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate
CID 16720427

Frequently Asked Questions

What is the IUPAC name of 4-methylpentyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate?
The IUPAC name of 4-methylpentyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate (CID 104911579) is 4-methylpentyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate.
What is the SMILES notation for 4-methylpentyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate?
The canonical SMILES for 4-methylpentyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate is CC(C)CCCOC(=O)[C@@H](N)Cc1c[nH]c2ccccc12.
What is the InChIKey of 4-methylpentyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate?
The InChIKey is BVXJLTKQTHERFB-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H24N2O2/c1-12(2)6-5-9-21-17(20)15(18)10-13-11-19-16-8-4-3-7-14(13)16/h3-4,7-8,11-12,15,19H,5-6,9-10,18H2,1-2H3/t15-/m0/s1.
What are the key properties of 4-methylpentyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate?
4-methylpentyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate has a molecular weight of 288.39 g/mol, XLogP of 3.02, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylpentyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate is sourced from PubChem (CID 104911579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).