tert-butyl (3S)-4-[cyclobutyl-(2-ethoxy-2-oxoethyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate

C21H36N2O7 — CID 70057289

IUPACtert-butyl (3S)-4-[cyclobutyl-(2-ethoxy-2-oxoethyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
SMILESCCOC(=O)CN(C(=O)[C@H](CC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)C1CCC1
InChIInChI=1S/C21H36N2O7/c1-8-28-17(25)13-23(14-10-9-11-14)18(26)15(12-16(24)29-20(2,3)4)22-19(27)30-21(5,6)7/h14-15H,8-13H2,1-7H3,(H,22,27)/t15-/m0/s1
InChIKeyYBTDRKLGKFRSIY-HNNXBMFYSA-N
MW428.53 g/mol
LogP2.56
Rot. Bonds8

About tert-butyl (3S)-4-[cyclobutyl-(2-ethoxy-2-oxoethyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate

tert-butyl (3S)-4-[cyclobutyl-(2-ethoxy-2-oxoethyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate (PubChem CID 70057289) has the molecular formula C21H36N2O7 and a molecular weight of 428.53 g/mol. Its IUPAC name is tert-butyl (3S)-4-[cyclobutyl-(2-ethoxy-2-oxoethyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate.

Molecular Properties

Compound Nametert-butyl (3S)-4-[cyclobutyl-(2-ethoxy-2-oxoethyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
PubChem CID70057289
Molecular FormulaC21H36N2O7
Molecular Weight428.53 g/mol
Exact Mass428.25
IUPAC Nametert-butyl (3S)-4-[cyclobutyl-(2-ethoxy-2-oxoethyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
SMILESCCOC(=O)CN(C(=O)[C@H](CC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)C1CCC1
InChIInChI=1S/C21H36N2O7/c1-8-28-17(25)13-23(14-10-9-11-14)18(26)15(12-16(24)29-20(2,3)4)22-19(27)30-21(5,6)7/h14-15H,8-13H2,1-7H3,(H,22,27)/t15-/m0/s1
InChIKeyYBTDRKLGKFRSIY-HNNXBMFYSA-N
XLogP2.56
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.53
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze tert-butyl (3S)-4-[cyclobutyl-(2-ethoxy-2-oxoethyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate with MolForge

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Related Compounds

tert-butyl (3S)-4-[cyclopropyl-(2-ethoxy-2-oxoethyl)amino]-4-oxo-3-(pentanoylamino)butanoate
CID 70077705
4-[(2-ethoxy-2-oxoethyl)-methylamino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
CID 19082791
tert-butyl (3S)-4-[cyclohexyl-(2-ethoxy-2-oxoethyl)amino]-3-(naphthalen-2-ylsulfonylamino)-4-oxobutanoate
CID 10347427
1-O-ethyl 4-O-methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 171364156
ethyl 2-[(2-aminoacetyl)-cyclobutylamino]acetate
CID 69042060
methyl 4-[benzyl-(2-ethoxy-2-oxoethyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
CID 77254120
tert-butyl 2-[cyclopentyl-(2-methyl-3-sulfanylpropanoyl)amino]acetate
CID 13469597
ethyl (2S)-4-methyl-2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]amino]pentanoate
CID 22852507
ethyl 4,4-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 59184562
tert-butyl N-[3-cyclobutyl-1-(dimethylamino)-1-oxopropan-2-yl]carbamate
CID 58987170
ethyl (3S)-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]butanoate
CID 169159887
ethyl 3-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-cyclobutylamino]-2-(3-methylphenyl)acetyl]amino]propanoate
CID 18051906

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-4-[cyclobutyl-(2-ethoxy-2-oxoethyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate?
The IUPAC name of tert-butyl (3S)-4-[cyclobutyl-(2-ethoxy-2-oxoethyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate (CID 70057289) is tert-butyl (3S)-4-[cyclobutyl-(2-ethoxy-2-oxoethyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate.
What is the SMILES notation for tert-butyl (3S)-4-[cyclobutyl-(2-ethoxy-2-oxoethyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate?
The canonical SMILES for tert-butyl (3S)-4-[cyclobutyl-(2-ethoxy-2-oxoethyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate is CCOC(=O)CN(C(=O)[C@H](CC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)C1CCC1.
What is the InChIKey of tert-butyl (3S)-4-[cyclobutyl-(2-ethoxy-2-oxoethyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate?
The InChIKey is YBTDRKLGKFRSIY-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H36N2O7/c1-8-28-17(25)13-23(14-10-9-11-14)18(26)15(12-16(24)29-20(2,3)4)22-19(27)30-21(5,6)7/h14-15H,8-13H2,1-7H3,(H,22,27)/t15-/m0/s1.
What are the key properties of tert-butyl (3S)-4-[cyclobutyl-(2-ethoxy-2-oxoethyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate?
tert-butyl (3S)-4-[cyclobutyl-(2-ethoxy-2-oxoethyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate has a molecular weight of 428.53 g/mol, XLogP of 2.56, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-4-[cyclobutyl-(2-ethoxy-2-oxoethyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate is sourced from PubChem (CID 70057289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).