tert-butyl N-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-methyl-1-oxobutan-2-yl]carbamate

C18H26N2O5 — CID 110677956

IUPACtert-butyl N-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C18H26N2O5/c1-11(2)15(20-17(22)25-18(3,4)5)16(21)19-12-6-7-13-14(10-12)24-9-8-23-13/h6-7,10-11,15H,8-9H2,1-5H3,(H,19,21)(H,20,22)/t15-/m0/s1
InChIKeyKMNNBABMXLDGAP-HNNXBMFYSA-N
MW350.42 g/mol
LogP2.95
Rot. Bonds4

About tert-butyl N-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-methyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 110677956) has the molecular formula C18H26N2O5 and a molecular weight of 350.42 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID110677956
Molecular FormulaC18H26N2O5
Molecular Weight350.42 g/mol
Exact Mass350.18
IUPAC Nametert-butyl N-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C18H26N2O5/c1-11(2)15(20-17(22)25-18(3,4)5)16(21)19-12-6-7-13-14(10-12)24-9-8-23-13/h6-7,10-11,15H,8-9H2,1-5H3,(H,19,21)(H,20,22)/t15-/m0/s1
InChIKeyKMNNBABMXLDGAP-HNNXBMFYSA-N
XLogP2.95
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[(2S)-1-(4-iodoanilino)-3-methyl-1-oxobutan-2-yl]carbamate
CID 102474491
tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S)-6-[[(2S)-2,6-bis[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]hexanoyl]amino]-1-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-ylamino)-1-oxohexan-2-yl]amino]-6-[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-1-oxohexan-2-yl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate
CID 101204345
2-chloro-N-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 9138191
N-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide
CID 9138195
tert-butyl N-[3-methyl-1-oxo-1-[4-(2-oxo-1,3-oxazolidin-3-yl)anilino]butan-2-yl]carbamate
CID 110613795
2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-3,3-dimethylbutanoic acid
CID 116536627
N-[(2S)-1-(1,3-benzodioxol-5-ylamino)-3-methyl-1-oxobutan-2-yl]-4-tert-butylbenzamide
CID 2079994
tert-butyl N-[3-methyl-1-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)amino]-1-oxobutan-2-yl]carbamate
CID 110608078
[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 8734523
[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 8734525
(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylbutanamide
CID 35808455
tert-butyl N-[3-methyl-1-(2-morpholin-4-ylanilino)-1-oxobutan-2-yl]carbamate
CID 110425333

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-methyl-1-oxobutan-2-yl]carbamate (CID 110677956) is tert-butyl N-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-methyl-1-oxobutan-2-yl]carbamate is CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of tert-butyl N-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is KMNNBABMXLDGAP-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H26N2O5/c1-11(2)15(20-17(22)25-18(3,4)5)16(21)19-12-6-7-13-14(10-12)24-9-8-23-13/h6-7,10-11,15H,8-9H2,1-5H3,(H,19,21)(H,20,22)/t15-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-methyl-1-oxobutan-2-yl]carbamate?
tert-butyl N-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 350.42 g/mol, XLogP of 2.95, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 110677956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).