benzyl 2-ethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

C18H27NO4 — CID 19011458

IUPACbenzyl 2-ethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCCC(CC)(NC(=O)OC(C)(C)C)C(=O)OCc1ccccc1
InChIInChI=1S/C18H27NO4/c1-6-18(7-2,19-16(21)23-17(3,4)5)15(20)22-13-14-11-9-8-10-12-14/h8-12H,6-7,13H2,1-5H3,(H,19,21)
InChIKeyNSMJMCBCTAOUNL-UHFFFAOYSA-N
MW321.42 g/mol
LogP3.81
Rot. Bonds6

About benzyl 2-ethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

benzyl 2-ethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (PubChem CID 19011458) has the molecular formula C18H27NO4 and a molecular weight of 321.42 g/mol. Its IUPAC name is benzyl 2-ethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

Molecular Properties

Compound Namebenzyl 2-ethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
PubChem CID19011458
Molecular FormulaC18H27NO4
Molecular Weight321.42 g/mol
Exact Mass321.19
IUPAC Namebenzyl 2-ethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCCC(CC)(NC(=O)OC(C)(C)C)C(=O)OCc1ccccc1
InChIInChI=1S/C18H27NO4/c1-6-18(7-2,19-16(21)23-17(3,4)5)15(20)22-13-14-11-9-8-10-12-14/h8-12H,6-7,13H2,1-5H3,(H,19,21)
InChIKeyNSMJMCBCTAOUNL-UHFFFAOYSA-N
XLogP3.81
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl (2R)-3-hydroxy-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 11833827
benzyl 2,2-bis[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 86648876
methyl 2-(aminomethyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 59448709
benzyl (2S)-2-amino-2-methylbutanoate
CID 15660566
benzyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-bicyclo[2.2.2]octanyl]carbamate
CID 135397622
(2R)-2-ethoxycarbonyl-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid
CID 140575270
benzyl 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate
CID 165018733
benzyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamate
CID 15286885
tert-butyl 2-methyl-2-[[2-methyl-2-[[2-methyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]propanoate
CID 5256418
(2R)-2-benzyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[2-(phenylmethoxycarbonylamino)ethylsulfanyl]propanoic acid
CID 67320592
methyl 3-benzylsulfanyl-2-(benzylsulfanylmethyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 102006299
tert-butyl N-[(2R)-1-amino-4-(dimethylamino)-1-oxo-2-(phenylmethoxymethyl)butan-2-yl]carbamate
CID 91116838

Frequently Asked Questions

What is the IUPAC name of benzyl 2-ethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The IUPAC name of benzyl 2-ethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (CID 19011458) is benzyl 2-ethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.
What is the SMILES notation for benzyl 2-ethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The canonical SMILES for benzyl 2-ethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is CCC(CC)(NC(=O)OC(C)(C)C)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-ethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The InChIKey is NSMJMCBCTAOUNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO4/c1-6-18(7-2,19-16(21)23-17(3,4)5)15(20)22-13-14-11-9-8-10-12-14/h8-12H,6-7,13H2,1-5H3,(H,19,21).
What are the key properties of benzyl 2-ethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
benzyl 2-ethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate has a molecular weight of 321.42 g/mol, XLogP of 3.81, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-ethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is sourced from PubChem (CID 19011458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).