tert-butyl (2R)-3-(6-iodo-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoate

C23H25IN2O4 — CID 11606059

IUPACtert-butyl (2R)-3-(6-iodo-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoate
SMILESCC(C)(C)OC(=O)[C@@H](Cc1c[nH]c2cc(I)ccc12)NC(=O)OCc1ccccc1
InChIInChI=1S/C23H25IN2O4/c1-23(2,3)30-21(27)20(26-22(28)29-14-15-7-5-4-6-8-15)11-16-13-25-19-12-17(24)9-10-18(16)19/h4-10,12-13,20,25H,11,14H2,1-3H3,(H,26,28)/t20-/m1/s1
InChIKeyJXVKWUHAOCYGTI-HXUWFJFHSA-N
MW520.37 g/mol
LogP4.95
Rot. Bonds6

About tert-butyl (2R)-3-(6-iodo-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoate

tert-butyl (2R)-3-(6-iodo-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoate (PubChem CID 11606059) has the molecular formula C23H25IN2O4 and a molecular weight of 520.37 g/mol. Its IUPAC name is tert-butyl (2R)-3-(6-iodo-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoate.

Molecular Properties

Compound Nametert-butyl (2R)-3-(6-iodo-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoate
PubChem CID11606059
Molecular FormulaC23H25IN2O4
Molecular Weight520.37 g/mol
Exact Mass520.09
IUPAC Nametert-butyl (2R)-3-(6-iodo-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoate
SMILESCC(C)(C)OC(=O)[C@@H](Cc1c[nH]c2cc(I)ccc12)NC(=O)OCc1ccccc1
InChIInChI=1S/C23H25IN2O4/c1-23(2,3)30-21(27)20(26-22(28)29-14-15-7-5-4-6-8-15)11-16-13-25-19-12-17(24)9-10-18(16)19/h4-10,12-13,20,25H,11,14H2,1-3H3,(H,26,28)/t20-/m1/s1
InChIKeyJXVKWUHAOCYGTI-HXUWFJFHSA-N
XLogP4.95
TPSA80.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.37
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-1-oxopropan-2-yl]carbamate
CID 146564865
tert-butyl 3-(1H-indol-3-yl)-2-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]carbamoylamino]propanoate
CID 142008895
benzyl (2S)-3-(1H-indol-3-yl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoate
CID 141307013
3-(6-fluoro-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 22309421
(2S)-3-(6-fluoro-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 94021235
tert-butyl (2S)-2-[[(2R)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-6-[(2-methylpropan-2-yl)oxyamino]hexanoate
CID 131724348
tert-butyl (2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoate
CID 11384252
tert-butyl (2S)-3-(1H-indol-3-yl)-2-[[(2R)-1-oxo-1-phenylmethoxypropan-2-yl]amino]propanoate
CID 10387527
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
benzyl N-[(2R)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]carbamate
CID 40987693
(2R)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoate
CID 6923352

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-3-(6-iodo-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoate?
The IUPAC name of tert-butyl (2R)-3-(6-iodo-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoate (CID 11606059) is tert-butyl (2R)-3-(6-iodo-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoate.
What is the SMILES notation for tert-butyl (2R)-3-(6-iodo-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoate?
The canonical SMILES for tert-butyl (2R)-3-(6-iodo-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoate is CC(C)(C)OC(=O)[C@@H](Cc1c[nH]c2cc(I)ccc12)NC(=O)OCc1ccccc1.
What is the InChIKey of tert-butyl (2R)-3-(6-iodo-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoate?
The InChIKey is JXVKWUHAOCYGTI-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H25IN2O4/c1-23(2,3)30-21(27)20(26-22(28)29-14-15-7-5-4-6-8-15)11-16-13-25-19-12-17(24)9-10-18(16)19/h4-10,12-13,20,25H,11,14H2,1-3H3,(H,26,28)/t20-/m1/s1.
What are the key properties of tert-butyl (2R)-3-(6-iodo-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoate?
tert-butyl (2R)-3-(6-iodo-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoate has a molecular weight of 520.37 g/mol, XLogP of 4.95, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-3-(6-iodo-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoate is sourced from PubChem (CID 11606059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).