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

C18H16N4O2 — CID 11209404

IUPACbenzyl (2S)-2-azido-3-(1H-indol-3-yl)propanoate
SMILES[N-]=[N+]=N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1ccccc1
InChIInChI=1S/C18H16N4O2/c19-22-21-17(18(23)24-12-13-6-2-1-3-7-13)10-14-11-20-16-9-5-4-8-15(14)16/h1-9,11,17,20H,10,12H2/t17-/m0/s1
InChIKeySFJXNGXACPQYJG-KRWDZBQOSA-N
MW320.35 g/mol
LogP4.13
Rot. Bonds6

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

benzyl (2S)-2-azido-3-(1H-indol-3-yl)propanoate (PubChem CID 11209404) has the molecular formula C18H16N4O2 and a molecular weight of 320.35 g/mol. Its IUPAC name is benzyl (2S)-2-azido-3-(1H-indol-3-yl)propanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-azido-3-(1H-indol-3-yl)propanoate
PubChem CID11209404
Molecular FormulaC18H16N4O2
Molecular Weight320.35 g/mol
Exact Mass320.13
IUPAC Namebenzyl (2S)-2-azido-3-(1H-indol-3-yl)propanoate
SMILES[N-]=[N+]=N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1ccccc1
InChIInChI=1S/C18H16N4O2/c19-22-21-17(18(23)24-12-13-6-2-1-3-7-13)10-14-11-20-16-9-5-4-8-15(14)16/h1-9,11,17,20H,10,12H2/t17-/m0/s1
InChIKeySFJXNGXACPQYJG-KRWDZBQOSA-N
XLogP4.13
TPSA90.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

[(2S)-3-(1H-indol-3-yl)-1-oxo-1-phenylmethoxypropan-2-yl]azanium chloride
CID 10980445
benzyl 2-amino-3-(1H-indol-3-yl)propanoate;hydrochloride
CID 3084617
benzyl (2R)-2-amino-3-(1H-indol-3-yl)propanoate;hydrochloride
CID 44629900
2-azido-3-(1H-indol-3-yl)-N-methylpropanamide
CID 166796115
(2R)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoate
CID 6923352
CID 167638546
CID 167638546
benzyl 2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoate
CID 174582730
(2S)-3-(1H-indol-3-yl)-2-thionitrosopropanoic acid
CID 87396106
benzyl N-[1-(1H-indol-3-yl)propan-2-yl]carbamate;formic acid
CID 171634662
benzyl 2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoate
CID 23178802
benzyl (2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 10318477
benzyl N-[3-(1H-indol-3-yl)-1-[2-[[3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]ethylamino]-1-oxopropan-2-yl]carbamate
CID 67400051

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-azido-3-(1H-indol-3-yl)propanoate?
The IUPAC name of benzyl (2S)-2-azido-3-(1H-indol-3-yl)propanoate (CID 11209404) is benzyl (2S)-2-azido-3-(1H-indol-3-yl)propanoate.
What is the SMILES notation for benzyl (2S)-2-azido-3-(1H-indol-3-yl)propanoate?
The canonical SMILES for benzyl (2S)-2-azido-3-(1H-indol-3-yl)propanoate is [N-]=[N+]=N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-2-azido-3-(1H-indol-3-yl)propanoate?
The InChIKey is SFJXNGXACPQYJG-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H16N4O2/c19-22-21-17(18(23)24-12-13-6-2-1-3-7-13)10-14-11-20-16-9-5-4-8-15(14)16/h1-9,11,17,20H,10,12H2/t17-/m0/s1.
What are the key properties of benzyl (2S)-2-azido-3-(1H-indol-3-yl)propanoate?
benzyl (2S)-2-azido-3-(1H-indol-3-yl)propanoate has a molecular weight of 320.35 g/mol, XLogP of 4.13, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-azido-3-(1H-indol-3-yl)propanoate is sourced from PubChem (CID 11209404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).