benzyl (2S)-3-(1H-indol-3-yl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoate

C25H29N3O5 — CID 141307013

IUPACbenzyl (2S)-3-(1H-indol-3-yl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoate
SMILESCC(C)(C)OC(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1ccccc1
InChIInChI=1S/C25H29N3O5/c1-25(2,3)33-24(31)27-15-22(29)28-21(23(30)32-16-17-9-5-4-6-10-17)13-18-14-26-20-12-8-7-11-19(18)20/h4-12,14,21,26H,13,15-16H2,1-3H3,(H,27,31)(H,28,29)/t21-/m0/s1
InChIKeyWDLSLPUIYDZBQW-NRFANRHFSA-N
MW451.52 g/mol
LogP3.46
Rot. Bonds8

About benzyl (2S)-3-(1H-indol-3-yl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoate

benzyl (2S)-3-(1H-indol-3-yl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoate (PubChem CID 141307013) has the molecular formula C25H29N3O5 and a molecular weight of 451.52 g/mol. Its IUPAC name is benzyl (2S)-3-(1H-indol-3-yl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoate.

Molecular Properties

Compound Namebenzyl (2S)-3-(1H-indol-3-yl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoate
PubChem CID141307013
Molecular FormulaC25H29N3O5
Molecular Weight451.52 g/mol
Exact Mass451.21
IUPAC Namebenzyl (2S)-3-(1H-indol-3-yl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoate
SMILESCC(C)(C)OC(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1ccccc1
InChIInChI=1S/C25H29N3O5/c1-25(2,3)33-24(31)27-15-22(29)28-21(23(30)32-16-17-9-5-4-6-10-17)13-18-14-26-20-12-8-7-11-19(18)20/h4-12,14,21,26H,13,15-16H2,1-3H3,(H,27,31)(H,28,29)/t21-/m0/s1
InChIKeyWDLSLPUIYDZBQW-NRFANRHFSA-N
XLogP3.46
TPSA109.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.52
LogP ≤ 53.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl (2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 10318477
methyl (2R)-3-(1H-indol-3-yl)-2-[[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]propanoate
CID 92526570
dibenzyl (2S)-2-[[2-[[(4S)-5-[[2-[[(2S)-1,5-dioxo-1,5-bis(phenylmethoxy)pentan-2-yl]amino]-2-oxoethyl]amino]-4-[[2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]acetyl]amino]pentanedioate
CID 102046074
benzyl (2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-methylpentanoate
CID 14462471
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
3-(1H-indol-3-yl)-2-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopropyl]amino]propanoic acid
CID 23179336
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
methyl (2S)-3-(1H-indol-3-yl)-2-[[5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-phenylhexanoyl]amino]propanoate
CID 67162195
methyl 2-[[2-(2,2-dimethylpropanoylamino)acetyl]amino]-3-(1H-indol-3-yl)propanoate
CID 78794132
benzyl (2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoate
CID 175936396

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-3-(1H-indol-3-yl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoate?
The IUPAC name of benzyl (2S)-3-(1H-indol-3-yl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoate (CID 141307013) is benzyl (2S)-3-(1H-indol-3-yl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoate.
What is the SMILES notation for benzyl (2S)-3-(1H-indol-3-yl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoate?
The canonical SMILES for benzyl (2S)-3-(1H-indol-3-yl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoate is CC(C)(C)OC(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-3-(1H-indol-3-yl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoate?
The InChIKey is WDLSLPUIYDZBQW-NRFANRHFSA-N. The full InChI is InChI=1S/C25H29N3O5/c1-25(2,3)33-24(31)27-15-22(29)28-21(23(30)32-16-17-9-5-4-6-10-17)13-18-14-26-20-12-8-7-11-19(18)20/h4-12,14,21,26H,13,15-16H2,1-3H3,(H,27,31)(H,28,29)/t21-/m0/s1.
What are the key properties of benzyl (2S)-3-(1H-indol-3-yl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoate?
benzyl (2S)-3-(1H-indol-3-yl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoate has a molecular weight of 451.52 g/mol, XLogP of 3.46, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-3-(1H-indol-3-yl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoate is sourced from PubChem (CID 141307013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).