tert-butyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoylamino]-3-phenylpropanoate

C23H36N2O5 — CID 174175753

IUPACtert-butyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoylamino]-3-phenylpropanoate
SMILESCCCC(NC(=O)OC(C)(C)C)C(=O)NC(Cc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C23H36N2O5/c1-8-12-17(25-21(28)30-23(5,6)7)19(26)24-18(20(27)29-22(2,3)4)15-16-13-10-9-11-14-16/h9-11,13-14,17-18H,8,12,15H2,1-7H3,(H,24,26)(H,25,28)
InChIKeyYNVTVFBZBILXOQ-UHFFFAOYSA-N
MW420.55 g/mol
LogP3.75
Rot. Bonds8

About tert-butyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoylamino]-3-phenylpropanoate

tert-butyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoylamino]-3-phenylpropanoate (PubChem CID 174175753) has the molecular formula C23H36N2O5 and a molecular weight of 420.55 g/mol. Its IUPAC name is tert-butyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoylamino]-3-phenylpropanoate.

Molecular Properties

Compound Nametert-butyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoylamino]-3-phenylpropanoate
PubChem CID174175753
Molecular FormulaC23H36N2O5
Molecular Weight420.55 g/mol
Exact Mass420.26
IUPAC Nametert-butyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoylamino]-3-phenylpropanoate
SMILESCCCC(NC(=O)OC(C)(C)C)C(=O)NC(Cc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C23H36N2O5/c1-8-12-17(25-21(28)30-23(5,6)7)19(26)24-18(20(27)29-22(2,3)4)15-16-13-10-9-11-14-16/h9-11,13-14,17-18H,8,12,15H2,1-7H3,(H,24,26)(H,25,28)
InChIKeyYNVTVFBZBILXOQ-UHFFFAOYSA-N
XLogP3.75
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.55
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 12879039
methyl (2S)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]decanoylamino]-3-phenylpropanoate
CID 164740978
methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 101197830
methyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 7452250
ethyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-4-phenylbutanoate
CID 101174763
tert-butyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylpropanoate
CID 11349880
methyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-sulfanylbutanoyl]amino]-3-phenylpropanoate
CID 87055157
methyl (2S)-2-[[(2S)-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-phenylpropanoate
CID 138478582
tert-butyl (2S)-2-[(3-amino-2-hydroxyhexanoyl)amino]-3-phenylpropanoate
CID 59519778
(2S)-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 14020970
4-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 3754400
[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl] 2-methylprop-2-enoate
CID 101072328

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoylamino]-3-phenylpropanoate?
The IUPAC name of tert-butyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoylamino]-3-phenylpropanoate (CID 174175753) is tert-butyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoylamino]-3-phenylpropanoate.
What is the SMILES notation for tert-butyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoylamino]-3-phenylpropanoate?
The canonical SMILES for tert-butyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoylamino]-3-phenylpropanoate is CCCC(NC(=O)OC(C)(C)C)C(=O)NC(Cc1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoylamino]-3-phenylpropanoate?
The InChIKey is YNVTVFBZBILXOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N2O5/c1-8-12-17(25-21(28)30-23(5,6)7)19(26)24-18(20(27)29-22(2,3)4)15-16-13-10-9-11-14-16/h9-11,13-14,17-18H,8,12,15H2,1-7H3,(H,24,26)(H,25,28).
What are the key properties of tert-butyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoylamino]-3-phenylpropanoate?
tert-butyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoylamino]-3-phenylpropanoate has a molecular weight of 420.55 g/mol, XLogP of 3.75, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoylamino]-3-phenylpropanoate is sourced from PubChem (CID 174175753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).