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

C15H21BN2O2 — CID 99773095

IUPACdiethylboranyl (2R)-2-amino-3-(1H-indol-3-yl)propanoate
SMILESCCB(CC)OC(=O)[C@H](N)Cc1c[nH]c2ccccc12
InChIInChI=1S/C15H21BN2O2/c1-3-16(4-2)20-15(19)13(17)9-11-10-18-14-8-6-5-7-12(11)14/h5-8,10,13,18H,3-4,9,17H2,1-2H3/t13-/m1/s1
InChIKeyGFVVCEZJYBNACY-CYBMUJFWSA-N
MW272.16 g/mol
LogP2.61
Rot. Bonds6

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

diethylboranyl (2R)-2-amino-3-(1H-indol-3-yl)propanoate (PubChem CID 99773095) has the molecular formula C15H21BN2O2 and a molecular weight of 272.16 g/mol. Its IUPAC name is diethylboranyl (2R)-2-amino-3-(1H-indol-3-yl)propanoate.

Molecular Properties

Compound Namediethylboranyl (2R)-2-amino-3-(1H-indol-3-yl)propanoate
PubChem CID99773095
Molecular FormulaC15H21BN2O2
Molecular Weight272.16 g/mol
Exact Mass272.17
IUPAC Namediethylboranyl (2R)-2-amino-3-(1H-indol-3-yl)propanoate
SMILESCCB(CC)OC(=O)[C@H](N)Cc1c[nH]c2ccccc12
InChIInChI=1S/C15H21BN2O2/c1-3-16(4-2)20-15(19)13(17)9-11-10-18-14-8-6-5-7-12(11)14/h5-8,10,13,18H,3-4,9,17H2,1-2H3/t13-/m1/s1
InChIKeyGFVVCEZJYBNACY-CYBMUJFWSA-N
XLogP2.61
TPSA68.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.16
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2R)-2-amino-3-(1H-indol-3-yl)propanoate
CID 688583
ethyl 2-amino-3-(1H-indol-3-yl)propanoate chloride
CID 16637454
sulfanyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate
CID 175583817
trimethylsilyl 2-amino-3-(1H-indol-3-yl)propanoate
CID 85288956
octyl (2R)-2-amino-3-(1H-indol-3-yl)propanoate
CID 91979300
hexyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate
CID 11601701
dodecyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate
CID 54155349
[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl] (2S)-2-amino-4-methylpentanoate
CID 54443221
(2S)-2-amino-3-(1H-indol-3-yl)(1,2,3-13C3)propanoic acid
CID 162642150
(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid
CID 6305
3-methylbutyl 2-amino-3-(1H-indol-3-yl)propanoate
CID 22597671
[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl] 2-methylpentanoate
CID 155622601

Frequently Asked Questions

What is the IUPAC name of diethylboranyl (2R)-2-amino-3-(1H-indol-3-yl)propanoate?
The IUPAC name of diethylboranyl (2R)-2-amino-3-(1H-indol-3-yl)propanoate (CID 99773095) is diethylboranyl (2R)-2-amino-3-(1H-indol-3-yl)propanoate.
What is the SMILES notation for diethylboranyl (2R)-2-amino-3-(1H-indol-3-yl)propanoate?
The canonical SMILES for diethylboranyl (2R)-2-amino-3-(1H-indol-3-yl)propanoate is CCB(CC)OC(=O)[C@H](N)Cc1c[nH]c2ccccc12.
What is the InChIKey of diethylboranyl (2R)-2-amino-3-(1H-indol-3-yl)propanoate?
The InChIKey is GFVVCEZJYBNACY-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H21BN2O2/c1-3-16(4-2)20-15(19)13(17)9-11-10-18-14-8-6-5-7-12(11)14/h5-8,10,13,18H,3-4,9,17H2,1-2H3/t13-/m1/s1.
What are the key properties of diethylboranyl (2R)-2-amino-3-(1H-indol-3-yl)propanoate?
diethylboranyl (2R)-2-amino-3-(1H-indol-3-yl)propanoate has a molecular weight of 272.16 g/mol, XLogP of 2.61, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for diethylboranyl (2R)-2-amino-3-(1H-indol-3-yl)propanoate is sourced from PubChem (CID 99773095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).