benzyl 2-amino-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]oxetan-3-yl]propanoate

C18H26N2O5 — CID 135742613

IUPACbenzyl 2-amino-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]oxetan-3-yl]propanoate
SMILESCC(C)(C)OC(=O)NC1(CC(N)C(=O)OCc2ccccc2)COC1
InChIInChI=1S/C18H26N2O5/c1-17(2,3)25-16(22)20-18(11-23-12-18)9-14(19)15(21)24-10-13-7-5-4-6-8-13/h4-8,14H,9-12,19H2,1-3H3,(H,20,22)
InChIKeyWWHGALQZELDPGF-UHFFFAOYSA-N
MW350.42 g/mol
LogP1.74
Rot. Bonds6

About benzyl 2-amino-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]oxetan-3-yl]propanoate

benzyl 2-amino-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]oxetan-3-yl]propanoate (PubChem CID 135742613) has the molecular formula C18H26N2O5 and a molecular weight of 350.42 g/mol. Its IUPAC name is benzyl 2-amino-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]oxetan-3-yl]propanoate.

Molecular Properties

Compound Namebenzyl 2-amino-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]oxetan-3-yl]propanoate
PubChem CID135742613
Molecular FormulaC18H26N2O5
Molecular Weight350.42 g/mol
Exact Mass350.18
IUPAC Namebenzyl 2-amino-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]oxetan-3-yl]propanoate
SMILESCC(C)(C)OC(=O)NC1(CC(N)C(=O)OCc2ccccc2)COC1
InChIInChI=1S/C18H26N2O5/c1-17(2,3)25-16(22)20-18(11-23-12-18)9-14(19)15(21)24-10-13-7-5-4-6-8-13/h4-8,14H,9-12,19H2,1-3H3,(H,20,22)
InChIKeyWWHGALQZELDPGF-UHFFFAOYSA-N
XLogP1.74
TPSA99.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

benzyl (2S)-2-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;hydrochloride
CID 122173606
benzyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-bicyclo[2.2.2]octanyl]carbamate
CID 135397622
tert-butyl N-[1-(phenylmethoxymethyl)cyclopropyl]carbamate
CID 10934734
benzyl 2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 70245619
tert-butyl N-[1-(2-phenylmethoxyethyl)cyclopropyl]carbamate
CID 118177257
trans-benzyl (1S,2S)-2-ethyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate
CID 11023608
3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylmethoxyoxolane-3-carboxylic acid
CID 67995569
benzyl 2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;methanesulfonic acid
CID 174885658
1-O-benzyl 5-O-tert-butyl 2-aminopentanedioate;hydrochloride
CID 118797500
dibenzyl 2-[(S)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]propanedioate
CID 102184281
tert-butyl N-[2-fluoro-2-(3-phenylmethoxyoxetan-3-yl)ethyl]carbamate
CID 162343051
benzyl N-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxabicyclo[2.2.2]octan-1-yl]methyl]carbamate
CID 166000369

Frequently Asked Questions

What is the IUPAC name of benzyl 2-amino-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]oxetan-3-yl]propanoate?
The IUPAC name of benzyl 2-amino-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]oxetan-3-yl]propanoate (CID 135742613) is benzyl 2-amino-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]oxetan-3-yl]propanoate.
What is the SMILES notation for benzyl 2-amino-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]oxetan-3-yl]propanoate?
The canonical SMILES for benzyl 2-amino-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]oxetan-3-yl]propanoate is CC(C)(C)OC(=O)NC1(CC(N)C(=O)OCc2ccccc2)COC1.
What is the InChIKey of benzyl 2-amino-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]oxetan-3-yl]propanoate?
The InChIKey is WWHGALQZELDPGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O5/c1-17(2,3)25-16(22)20-18(11-23-12-18)9-14(19)15(21)24-10-13-7-5-4-6-8-13/h4-8,14H,9-12,19H2,1-3H3,(H,20,22).
What are the key properties of benzyl 2-amino-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]oxetan-3-yl]propanoate?
benzyl 2-amino-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]oxetan-3-yl]propanoate has a molecular weight of 350.42 g/mol, XLogP of 1.74, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-amino-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]oxetan-3-yl]propanoate is sourced from PubChem (CID 135742613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).