[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl] 2-methylpentanoate

C17H22N2O3 — CID 155622601

IUPAC[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl] 2-methylpentanoate
SMILESCCCC(C)C(=O)OC(=O)[C@@H](N)Cc1c[nH]c2ccccc12
InChIInChI=1S/C17H22N2O3/c1-3-6-11(2)16(20)22-17(21)14(18)9-12-10-19-15-8-5-4-7-13(12)15/h4-5,7-8,10-11,14,19H,3,6,9,18H2,1-2H3/t11?,14-/m0/s1
InChIKeyRGUFQCRLXFISOG-IAXJKZSUSA-N
MW302.37 g/mol
LogP2.54
Rot. Bonds6

About [(2S)-2-amino-3-(1H-indol-3-yl)propanoyl] 2-methylpentanoate

[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl] 2-methylpentanoate (PubChem CID 155622601) has the molecular formula C17H22N2O3 and a molecular weight of 302.37 g/mol. Its IUPAC name is [(2S)-2-amino-3-(1H-indol-3-yl)propanoyl] 2-methylpentanoate.

Molecular Properties

Compound Name[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl] 2-methylpentanoate
PubChem CID155622601
Molecular FormulaC17H22N2O3
Molecular Weight302.37 g/mol
Exact Mass302.16
IUPAC Name[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl] 2-methylpentanoate
SMILESCCCC(C)C(=O)OC(=O)[C@@H](N)Cc1c[nH]c2ccccc12
InChIInChI=1S/C17H22N2O3/c1-3-6-11(2)16(20)22-17(21)14(18)9-12-10-19-15-8-5-4-7-13(12)15/h4-5,7-8,10-11,14,19H,3,6,9,18H2,1-2H3/t11?,14-/m0/s1
InChIKeyRGUFQCRLXFISOG-IAXJKZSUSA-N
XLogP2.54
TPSA85.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl] (2S)-2-amino-4-methylpentanoate
CID 54443221
ethyl (2R)-2-amino-3-(1H-indol-3-yl)propanoate
CID 688583
ethyl 2-amino-3-(1H-indol-3-yl)propanoate chloride
CID 16637454
3-methylbutyl 2-amino-3-(1H-indol-3-yl)propanoate
CID 22597671
(4S)-4-amino-5-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxy-5-oxopentaneperoxoic acid;hydrochloride
CID 142779264
ethyl (2S)-3-(1H-indol-3-yl)-2-methylpropanoate
CID 170617475
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
diethylboranyl (2R)-2-amino-3-(1H-indol-3-yl)propanoate
CID 99773095
4-methylpentyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate
CID 104911579
sulfanyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate
CID 175583817

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-amino-3-(1H-indol-3-yl)propanoyl] 2-methylpentanoate?
The IUPAC name of [(2S)-2-amino-3-(1H-indol-3-yl)propanoyl] 2-methylpentanoate (CID 155622601) is [(2S)-2-amino-3-(1H-indol-3-yl)propanoyl] 2-methylpentanoate.
What is the SMILES notation for [(2S)-2-amino-3-(1H-indol-3-yl)propanoyl] 2-methylpentanoate?
The canonical SMILES for [(2S)-2-amino-3-(1H-indol-3-yl)propanoyl] 2-methylpentanoate is CCCC(C)C(=O)OC(=O)[C@@H](N)Cc1c[nH]c2ccccc12.
What is the InChIKey of [(2S)-2-amino-3-(1H-indol-3-yl)propanoyl] 2-methylpentanoate?
The InChIKey is RGUFQCRLXFISOG-IAXJKZSUSA-N. The full InChI is InChI=1S/C17H22N2O3/c1-3-6-11(2)16(20)22-17(21)14(18)9-12-10-19-15-8-5-4-7-13(12)15/h4-5,7-8,10-11,14,19H,3,6,9,18H2,1-2H3/t11?,14-/m0/s1.
What are the key properties of [(2S)-2-amino-3-(1H-indol-3-yl)propanoyl] 2-methylpentanoate?
[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl] 2-methylpentanoate has a molecular weight of 302.37 g/mol, XLogP of 2.54, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-amino-3-(1H-indol-3-yl)propanoyl] 2-methylpentanoate is sourced from PubChem (CID 155622601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).