tert-butyl (2S)-3-(1H-indol-3-yl)-2-[[(2R)-1-oxo-1-phenylmethoxypropan-2-yl]amino]propanoate

C25H30N2O4 — CID 10387527

IUPACtert-butyl (2S)-3-(1H-indol-3-yl)-2-[[(2R)-1-oxo-1-phenylmethoxypropan-2-yl]amino]propanoate
SMILESC[C@@H](N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OC(C)(C)C)C(=O)OCc1ccccc1
InChIInChI=1S/C25H30N2O4/c1-17(23(28)30-16-18-10-6-5-7-11-18)27-22(24(29)31-25(2,3)4)14-19-15-26-21-13-9-8-12-20(19)21/h5-13,15,17,22,26-27H,14,16H2,1-4H3/t17-,22+/m1/s1
InChIKeyHCHVCVJWJUWKJP-VGSWGCGISA-N
MW422.53 g/mol
LogP4.14
Rot. Bonds8

About tert-butyl (2S)-3-(1H-indol-3-yl)-2-[[(2R)-1-oxo-1-phenylmethoxypropan-2-yl]amino]propanoate

tert-butyl (2S)-3-(1H-indol-3-yl)-2-[[(2R)-1-oxo-1-phenylmethoxypropan-2-yl]amino]propanoate (PubChem CID 10387527) has the molecular formula C25H30N2O4 and a molecular weight of 422.53 g/mol. Its IUPAC name is tert-butyl (2S)-3-(1H-indol-3-yl)-2-[[(2R)-1-oxo-1-phenylmethoxypropan-2-yl]amino]propanoate.

Molecular Properties

Compound Nametert-butyl (2S)-3-(1H-indol-3-yl)-2-[[(2R)-1-oxo-1-phenylmethoxypropan-2-yl]amino]propanoate
PubChem CID10387527
Molecular FormulaC25H30N2O4
Molecular Weight422.53 g/mol
Exact Mass422.22
IUPAC Nametert-butyl (2S)-3-(1H-indol-3-yl)-2-[[(2R)-1-oxo-1-phenylmethoxypropan-2-yl]amino]propanoate
SMILESC[C@@H](N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OC(C)(C)C)C(=O)OCc1ccccc1
InChIInChI=1S/C25H30N2O4/c1-17(23(28)30-16-18-10-6-5-7-11-18)27-22(24(29)31-25(2,3)4)14-19-15-26-21-13-9-8-12-20(19)21/h5-13,15,17,22,26-27H,14,16H2,1-4H3/t17-,22+/m1/s1
InChIKeyHCHVCVJWJUWKJP-VGSWGCGISA-N
XLogP4.14
TPSA80.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl (2S)-3-(1H-indol-3-yl)-2-[[(2R)-1-oxo-1-phenylmethoxypropan-2-yl]amino]propanoate with MolForge

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Related Compounds

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-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 10318477
benzyl (2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-methylpentanoate
CID 14462471
tert-butyl (2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoate
CID 11384252
benzyl (2S)-3-(1H-indol-3-yl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoate
CID 141307013
tert-butyl (2S)-3-(1H-indol-3-yl)-2-methylpropanoate
CID 170617478
benzyl 2-[[3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 3704097
benzyl N-[3-(1H-indol-3-yl)-1-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-1-oxopropan-2-yl]carbamate
CID 146564865
tert-butyl (2S)-2-[[(2R)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-6-[(2-methylpropan-2-yl)oxyamino]hexanoate
CID 131724348
(2R)-3-(1H-indol-3-yl)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid
CID 86308239
tert-butyl (2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoate
CID 54512148
(2R)-3-(1H-indol-3-yl)-2-[[(2R)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 86308240

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-3-(1H-indol-3-yl)-2-[[(2R)-1-oxo-1-phenylmethoxypropan-2-yl]amino]propanoate?
The IUPAC name of tert-butyl (2S)-3-(1H-indol-3-yl)-2-[[(2R)-1-oxo-1-phenylmethoxypropan-2-yl]amino]propanoate (CID 10387527) is tert-butyl (2S)-3-(1H-indol-3-yl)-2-[[(2R)-1-oxo-1-phenylmethoxypropan-2-yl]amino]propanoate.
What is the SMILES notation for tert-butyl (2S)-3-(1H-indol-3-yl)-2-[[(2R)-1-oxo-1-phenylmethoxypropan-2-yl]amino]propanoate?
The canonical SMILES for tert-butyl (2S)-3-(1H-indol-3-yl)-2-[[(2R)-1-oxo-1-phenylmethoxypropan-2-yl]amino]propanoate is C[C@@H](N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OC(C)(C)C)C(=O)OCc1ccccc1.
What is the InChIKey of tert-butyl (2S)-3-(1H-indol-3-yl)-2-[[(2R)-1-oxo-1-phenylmethoxypropan-2-yl]amino]propanoate?
The InChIKey is HCHVCVJWJUWKJP-VGSWGCGISA-N. The full InChI is InChI=1S/C25H30N2O4/c1-17(23(28)30-16-18-10-6-5-7-11-18)27-22(24(29)31-25(2,3)4)14-19-15-26-21-13-9-8-12-20(19)21/h5-13,15,17,22,26-27H,14,16H2,1-4H3/t17-,22+/m1/s1.
What are the key properties of tert-butyl (2S)-3-(1H-indol-3-yl)-2-[[(2R)-1-oxo-1-phenylmethoxypropan-2-yl]amino]propanoate?
tert-butyl (2S)-3-(1H-indol-3-yl)-2-[[(2R)-1-oxo-1-phenylmethoxypropan-2-yl]amino]propanoate has a molecular weight of 422.53 g/mol, XLogP of 4.14, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-3-(1H-indol-3-yl)-2-[[(2R)-1-oxo-1-phenylmethoxypropan-2-yl]amino]propanoate is sourced from PubChem (CID 10387527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).