benzyl (2R)-3-(1H-indol-3-yl)-2-[[(E)-2-iodobut-2-enyl]amino]propanoate

C22H23IN2O2 — CID 177443805

IUPACbenzyl (2R)-3-(1H-indol-3-yl)-2-[[(E)-2-iodobut-2-enyl]amino]propanoate
SMILESC/C=C(/I)CN[C@H](Cc1c[nH]c2ccccc12)C(=O)OCc1ccccc1
InChIInChI=1S/C22H23IN2O2/c1-2-18(23)14-25-21(22(26)27-15-16-8-4-3-5-9-16)12-17-13-24-20-11-7-6-10-19(17)20/h2-11,13,21,24-25H,12,14-15H2,1H3/b18-2+/t21-/m1/s1
InChIKeyDZGAPVSIGPZQFT-FXNUXSGLSA-N
MW474.34 g/mol
LogP4.75
Rot. Bonds8

About benzyl (2R)-3-(1H-indol-3-yl)-2-[[(E)-2-iodobut-2-enyl]amino]propanoate

benzyl (2R)-3-(1H-indol-3-yl)-2-[[(E)-2-iodobut-2-enyl]amino]propanoate (PubChem CID 177443805) has the molecular formula C22H23IN2O2 and a molecular weight of 474.34 g/mol. Its IUPAC name is benzyl (2R)-3-(1H-indol-3-yl)-2-[[(E)-2-iodobut-2-enyl]amino]propanoate.

Molecular Properties

Compound Namebenzyl (2R)-3-(1H-indol-3-yl)-2-[[(E)-2-iodobut-2-enyl]amino]propanoate
PubChem CID177443805
Molecular FormulaC22H23IN2O2
Molecular Weight474.34 g/mol
Exact Mass474.08
IUPAC Namebenzyl (2R)-3-(1H-indol-3-yl)-2-[[(E)-2-iodobut-2-enyl]amino]propanoate
SMILESC/C=C(/I)CN[C@H](Cc1c[nH]c2ccccc12)C(=O)OCc1ccccc1
InChIInChI=1S/C22H23IN2O2/c1-2-18(23)14-25-21(22(26)27-15-16-8-4-3-5-9-16)12-17-13-24-20-11-7-6-10-19(17)20/h2-11,13,21,24-25H,12,14-15H2,1H3/b18-2+/t21-/m1/s1
InChIKeyDZGAPVSIGPZQFT-FXNUXSGLSA-N
XLogP4.75
TPSA54.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.34
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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
benzyl 2-[4-[[(2E,4Z)-hexa-2,4-dien-3-yl]amino]anilino]-3-(1H-indol-3-yl)propanoate
CID 143202801
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 (4S)-4-amino-5-[[(2S)-3-(1H-indol-3-yl)-1-oxo-1-phenylmethoxypropan-2-yl]amino]-5-oxopentanoate
CID 70274414
benzyl 3-(1H-indol-3-yl)-2-(thiophen-3-ylmethoxycarbonylamino)propanoate
CID 6734109
(2S)-3-(1H-indol-3-yl)-2-(2-oxopropylamino)propanoic acid
CID 175532866
benzyl (2S)-3-(1H-indol-3-yl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoate
CID 141307013
benzyl (2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoate;hydrochloride
CID 70619178
[(2S)-3-(1H-indol-3-yl)-1-oxo-1-phenylmethoxypropan-2-yl]azanium chloride
CID 10980445
benzyl 2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate
CID 18949369

Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-3-(1H-indol-3-yl)-2-[[(E)-2-iodobut-2-enyl]amino]propanoate?
The IUPAC name of benzyl (2R)-3-(1H-indol-3-yl)-2-[[(E)-2-iodobut-2-enyl]amino]propanoate (CID 177443805) is benzyl (2R)-3-(1H-indol-3-yl)-2-[[(E)-2-iodobut-2-enyl]amino]propanoate.
What is the SMILES notation for benzyl (2R)-3-(1H-indol-3-yl)-2-[[(E)-2-iodobut-2-enyl]amino]propanoate?
The canonical SMILES for benzyl (2R)-3-(1H-indol-3-yl)-2-[[(E)-2-iodobut-2-enyl]amino]propanoate is C/C=C(/I)CN[C@H](Cc1c[nH]c2ccccc12)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2R)-3-(1H-indol-3-yl)-2-[[(E)-2-iodobut-2-enyl]amino]propanoate?
The InChIKey is DZGAPVSIGPZQFT-FXNUXSGLSA-N. The full InChI is InChI=1S/C22H23IN2O2/c1-2-18(23)14-25-21(22(26)27-15-16-8-4-3-5-9-16)12-17-13-24-20-11-7-6-10-19(17)20/h2-11,13,21,24-25H,12,14-15H2,1H3/b18-2+/t21-/m1/s1.
What are the key properties of benzyl (2R)-3-(1H-indol-3-yl)-2-[[(E)-2-iodobut-2-enyl]amino]propanoate?
benzyl (2R)-3-(1H-indol-3-yl)-2-[[(E)-2-iodobut-2-enyl]amino]propanoate has a molecular weight of 474.34 g/mol, XLogP of 4.75, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R)-3-(1H-indol-3-yl)-2-[[(E)-2-iodobut-2-enyl]amino]propanoate is sourced from PubChem (CID 177443805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).