tert-butyl (3S)-4-[cyclopropyl-(2-ethoxy-2-oxoethyl)amino]-4-oxo-3-(pentanoylamino)butanoate

C20H34N2O6 — CID 70077705

IUPACtert-butyl (3S)-4-[cyclopropyl-(2-ethoxy-2-oxoethyl)amino]-4-oxo-3-(pentanoylamino)butanoate
SMILESCCCCC(=O)N[C@@H](CC(=O)OC(C)(C)C)C(=O)N(CC(=O)OCC)C1CC1
InChIInChI=1S/C20H34N2O6/c1-6-8-9-16(23)21-15(12-17(24)28-20(3,4)5)19(26)22(14-10-11-14)13-18(25)27-7-2/h14-15H,6-13H2,1-5H3,(H,21,23)/t15-/m0/s1
InChIKeyVOADOIKLZSLQNB-HNNXBMFYSA-N
MW398.50 g/mol
LogP1.95
Rot. Bonds11

About tert-butyl (3S)-4-[cyclopropyl-(2-ethoxy-2-oxoethyl)amino]-4-oxo-3-(pentanoylamino)butanoate

tert-butyl (3S)-4-[cyclopropyl-(2-ethoxy-2-oxoethyl)amino]-4-oxo-3-(pentanoylamino)butanoate (PubChem CID 70077705) has the molecular formula C20H34N2O6 and a molecular weight of 398.50 g/mol. Its IUPAC name is tert-butyl (3S)-4-[cyclopropyl-(2-ethoxy-2-oxoethyl)amino]-4-oxo-3-(pentanoylamino)butanoate.

Molecular Properties

Compound Nametert-butyl (3S)-4-[cyclopropyl-(2-ethoxy-2-oxoethyl)amino]-4-oxo-3-(pentanoylamino)butanoate
PubChem CID70077705
Molecular FormulaC20H34N2O6
Molecular Weight398.50 g/mol
Exact Mass398.24
IUPAC Nametert-butyl (3S)-4-[cyclopropyl-(2-ethoxy-2-oxoethyl)amino]-4-oxo-3-(pentanoylamino)butanoate
SMILESCCCCC(=O)N[C@@H](CC(=O)OC(C)(C)C)C(=O)N(CC(=O)OCC)C1CC1
InChIInChI=1S/C20H34N2O6/c1-6-8-9-16(23)21-15(12-17(24)28-20(3,4)5)19(26)22(14-10-11-14)13-18(25)27-7-2/h14-15H,6-13H2,1-5H3,(H,21,23)/t15-/m0/s1
InChIKeyVOADOIKLZSLQNB-HNNXBMFYSA-N
XLogP1.95
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.50
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl (3S)-4-[cyclobutyl-(2-ethoxy-2-oxoethyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
CID 70057289
tert-butyl (3S)-4-[cyclohexyl-(2-ethoxy-2-oxoethyl)amino]-3-(naphthalen-2-ylsulfonylamino)-4-oxobutanoate
CID 10347427
diethyl 2-(hexadecanoylamino)butanedioate
CID 22610319
ethyl 2-[[(2S)-2-aminopropanoyl]-cyclopropylamino]acetate
CID 61148316
2-[[cyclopropyl-(2-ethoxy-2-oxoethyl)carbamoyl]amino]-3-hydroxypropanoic acid
CID 55006428
4-[(2-ethoxy-2-oxoethyl)-methylamino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
CID 19082791
2-[[(2S)-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]-methylamino]-4-oxo-2-(pentanoylamino)butanoyl]-cyclopropylamino]acetic acid
CID 67746114
2-[[cyclopropyl-(2-ethoxy-2-oxoethyl)carbamoyl]amino]-3-methoxypropanoic acid
CID 81084635
ethyl 2-[cyclopropyl(cyclopropylcarbamoyl)amino]acetate
CID 62698175
diethyl 2-(4-acetyloxybutanoylamino)butanedioate
CID 58975704
ethyl 2-[cyclopropyl(2,2,3,3-tetrafluoropropanoyl)amino]acetate
CID 103733224
ethyl 2-[[(2S)-2-amino-4-methylpentanoyl]-cyclopropylamino]acetate
CID 61164395

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-4-[cyclopropyl-(2-ethoxy-2-oxoethyl)amino]-4-oxo-3-(pentanoylamino)butanoate?
The IUPAC name of tert-butyl (3S)-4-[cyclopropyl-(2-ethoxy-2-oxoethyl)amino]-4-oxo-3-(pentanoylamino)butanoate (CID 70077705) is tert-butyl (3S)-4-[cyclopropyl-(2-ethoxy-2-oxoethyl)amino]-4-oxo-3-(pentanoylamino)butanoate.
What is the SMILES notation for tert-butyl (3S)-4-[cyclopropyl-(2-ethoxy-2-oxoethyl)amino]-4-oxo-3-(pentanoylamino)butanoate?
The canonical SMILES for tert-butyl (3S)-4-[cyclopropyl-(2-ethoxy-2-oxoethyl)amino]-4-oxo-3-(pentanoylamino)butanoate is CCCCC(=O)N[C@@H](CC(=O)OC(C)(C)C)C(=O)N(CC(=O)OCC)C1CC1.
What is the InChIKey of tert-butyl (3S)-4-[cyclopropyl-(2-ethoxy-2-oxoethyl)amino]-4-oxo-3-(pentanoylamino)butanoate?
The InChIKey is VOADOIKLZSLQNB-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H34N2O6/c1-6-8-9-16(23)21-15(12-17(24)28-20(3,4)5)19(26)22(14-10-11-14)13-18(25)27-7-2/h14-15H,6-13H2,1-5H3,(H,21,23)/t15-/m0/s1.
What are the key properties of tert-butyl (3S)-4-[cyclopropyl-(2-ethoxy-2-oxoethyl)amino]-4-oxo-3-(pentanoylamino)butanoate?
tert-butyl (3S)-4-[cyclopropyl-(2-ethoxy-2-oxoethyl)amino]-4-oxo-3-(pentanoylamino)butanoate has a molecular weight of 398.50 g/mol, XLogP of 1.95, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-4-[cyclopropyl-(2-ethoxy-2-oxoethyl)amino]-4-oxo-3-(pentanoylamino)butanoate is sourced from PubChem (CID 70077705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).