benzyl (2S)-3-[1-(3-methylbutyl)indol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C28H36N2O4 — CID 69247683

IUPACbenzyl (2S)-3-[1-(3-methylbutyl)indol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCC(C)CCn1cc(C[C@H](NC(=O)OC(C)(C)C)C(=O)OCc2ccccc2)c2ccccc21
InChIInChI=1S/C28H36N2O4/c1-20(2)15-16-30-18-22(23-13-9-10-14-25(23)30)17-24(29-27(32)34-28(3,4)5)26(31)33-19-21-11-7-6-8-12-21/h6-14,18,20,24H,15-17,19H2,1-5H3,(H,29,32)/t24-/m0/s1
InChIKeyJXSXKWJIORKYDS-DEOSSOPVSA-N
MW464.61 g/mol
LogP5.87
Rot. Bonds9

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

benzyl (2S)-3-[1-(3-methylbutyl)indol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 69247683) has the molecular formula C28H36N2O4 and a molecular weight of 464.61 g/mol. Its IUPAC name is benzyl (2S)-3-[1-(3-methylbutyl)indol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Namebenzyl (2S)-3-[1-(3-methylbutyl)indol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID69247683
Molecular FormulaC28H36N2O4
Molecular Weight464.61 g/mol
Exact Mass464.27
IUPAC Namebenzyl (2S)-3-[1-(3-methylbutyl)indol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCC(C)CCn1cc(C[C@H](NC(=O)OC(C)(C)C)C(=O)OCc2ccccc2)c2ccccc21
InChIInChI=1S/C28H36N2O4/c1-20(2)15-16-30-18-22(23-13-9-10-14-25(23)30)17-24(29-27(32)34-28(3,4)5)26(31)33-19-21-11-7-6-8-12-21/h6-14,18,20,24H,15-17,19H2,1-5H3,(H,29,32)/t24-/m0/s1
InChIKeyJXSXKWJIORKYDS-DEOSSOPVSA-N
XLogP5.87
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.61
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl (2R)-3-[1-(2-ethoxy-2-oxoethyl)indol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 131717763
benzyl (2R)-3-(1-methylindol-3-yl)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoate
CID 131718329
methyl 3-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl]indole-1-carboxylate
CID 10813513
3-(1-benzylindol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 20780794
3-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indol-3-yl]-2-(phenylmethoxycarbonylamino)propanoic acid
CID 18784546
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-pentylindol-3-yl)propanoic acid
CID 23148320
tert-butyl 3-[1-(3-formamidopropyl)indol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 178134933
tert-butyl N-[1-[[3-[1-(3-methylbutyl)indol-3-yl]phenyl]methoxyamino]-1-oxopropan-2-yl]carbamate
CID 23148370
benzyl (2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 10318477
3-[1-[(4-tert-butylphenyl)methyl]indol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 23148255
benzyl (2S)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]-3-[1-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]indol-3-yl]propanoate
CID 71567175
dibenzyl (2R,7R)-2,7-bis[(2-methylpropan-2-yl)oxycarbonylamino]octanedioate
CID 10886402

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-3-[1-(3-methylbutyl)indol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of benzyl (2S)-3-[1-(3-methylbutyl)indol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 69247683) is benzyl (2S)-3-[1-(3-methylbutyl)indol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for benzyl (2S)-3-[1-(3-methylbutyl)indol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for benzyl (2S)-3-[1-(3-methylbutyl)indol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is CC(C)CCn1cc(C[C@H](NC(=O)OC(C)(C)C)C(=O)OCc2ccccc2)c2ccccc21.
What is the InChIKey of benzyl (2S)-3-[1-(3-methylbutyl)indol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is JXSXKWJIORKYDS-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H36N2O4/c1-20(2)15-16-30-18-22(23-13-9-10-14-25(23)30)17-24(29-27(32)34-28(3,4)5)26(31)33-19-21-11-7-6-8-12-21/h6-14,18,20,24H,15-17,19H2,1-5H3,(H,29,32)/t24-/m0/s1.
What are the key properties of benzyl (2S)-3-[1-(3-methylbutyl)indol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
benzyl (2S)-3-[1-(3-methylbutyl)indol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 464.61 g/mol, XLogP of 5.87, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-3-[1-(3-methylbutyl)indol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 69247683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).