benzyl (2S)-2-(ethylamino)-3-(1H-indol-3-yl)propanoate

C20H22N2O2 — CID 10041813

IUPACbenzyl (2S)-2-(ethylamino)-3-(1H-indol-3-yl)propanoate
SMILESCCN[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1ccccc1
InChIInChI=1S/C20H22N2O2/c1-2-21-19(20(23)24-14-15-8-4-3-5-9-15)12-16-13-22-18-11-7-6-10-17(16)18/h3-11,13,19,21-22H,2,12,14H2,1H3/t19-/m0/s1
InChIKeyUMNLNRHEUYRDHL-IBGZPJMESA-N
MW322.41 g/mol
LogP3.43
Rot. Bonds7

About benzyl (2S)-2-(ethylamino)-3-(1H-indol-3-yl)propanoate

benzyl (2S)-2-(ethylamino)-3-(1H-indol-3-yl)propanoate (PubChem CID 10041813) has the molecular formula C20H22N2O2 and a molecular weight of 322.41 g/mol. Its IUPAC name is benzyl (2S)-2-(ethylamino)-3-(1H-indol-3-yl)propanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-(ethylamino)-3-(1H-indol-3-yl)propanoate
PubChem CID10041813
Molecular FormulaC20H22N2O2
Molecular Weight322.41 g/mol
Exact Mass322.17
IUPAC Namebenzyl (2S)-2-(ethylamino)-3-(1H-indol-3-yl)propanoate
SMILESCCN[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1ccccc1
InChIInChI=1S/C20H22N2O2/c1-2-21-19(20(23)24-14-15-8-4-3-5-9-15)12-16-13-22-18-11-7-6-10-17(16)18/h3-11,13,19,21-22H,2,12,14H2,1H3/t19-/m0/s1
InChIKeyUMNLNRHEUYRDHL-IBGZPJMESA-N
XLogP3.43
TPSA54.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

L-Tryptophan
CID 6305
D-Tryptophan
CID 9060
Dl-Tryptophan
CID 1148
Ethyl Beta-Carboline-3-Carboxylate
CID 105078
N-Acetyl-L-tryptophan
CID 700653
Methyl 9H-pyrido(3,4-b)indole-3-carboxylate
CID 107704
N-Acetyltryptophan
CID 2002
2-azaniumyl-3-(1H-indol-3-yl)propanoate
CID 4099458
Valyltryptophan
CID 168182
5-Methoxytryptophan
CID 151018
Methyl indole-3-acetate
CID 74706
Hypaphorine
CID 442106

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-(ethylamino)-3-(1H-indol-3-yl)propanoate?
The IUPAC name of benzyl (2S)-2-(ethylamino)-3-(1H-indol-3-yl)propanoate (CID 10041813) is benzyl (2S)-2-(ethylamino)-3-(1H-indol-3-yl)propanoate.
What is the SMILES notation for benzyl (2S)-2-(ethylamino)-3-(1H-indol-3-yl)propanoate?
The canonical SMILES for benzyl (2S)-2-(ethylamino)-3-(1H-indol-3-yl)propanoate is CCN[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-2-(ethylamino)-3-(1H-indol-3-yl)propanoate?
The InChIKey is UMNLNRHEUYRDHL-IBGZPJMESA-N. The full InChI is InChI=1S/C20H22N2O2/c1-2-21-19(20(23)24-14-15-8-4-3-5-9-15)12-16-13-22-18-11-7-6-10-17(16)18/h3-11,13,19,21-22H,2,12,14H2,1H3/t19-/m0/s1.
What are the key properties of benzyl (2S)-2-(ethylamino)-3-(1H-indol-3-yl)propanoate?
benzyl (2S)-2-(ethylamino)-3-(1H-indol-3-yl)propanoate has a molecular weight of 322.41 g/mol, XLogP of 3.43, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-(ethylamino)-3-(1H-indol-3-yl)propanoate is sourced from PubChem (CID 10041813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).