benzyl 4,4-diethoxy-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butanoate

C21H33NO6 — CID 139834003

IUPACbenzyl 4,4-diethoxy-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butanoate
SMILESCCOC(CC(CNC(=O)OC(C)(C)C)C(=O)OCc1ccccc1)OCC
InChIInChI=1S/C21H33NO6/c1-6-25-18(26-7-2)13-17(14-22-20(24)28-21(3,4)5)19(23)27-15-16-11-9-8-10-12-16/h8-12,17-18H,6-7,13-15H2,1-5H3,(H,22,24)
InChIKeyGCBPWOCXENIDPU-UHFFFAOYSA-N
MW395.50 g/mol
LogP3.66
Rot. Bonds11

About benzyl 4,4-diethoxy-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butanoate

benzyl 4,4-diethoxy-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butanoate (PubChem CID 139834003) has the molecular formula C21H33NO6 and a molecular weight of 395.50 g/mol. Its IUPAC name is benzyl 4,4-diethoxy-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butanoate.

Molecular Properties

Compound Namebenzyl 4,4-diethoxy-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butanoate
PubChem CID139834003
Molecular FormulaC21H33NO6
Molecular Weight395.50 g/mol
Exact Mass395.23
IUPAC Namebenzyl 4,4-diethoxy-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butanoate
SMILESCCOC(CC(CNC(=O)OC(C)(C)C)C(=O)OCc1ccccc1)OCC
InChIInChI=1S/C21H33NO6/c1-6-25-18(26-7-2)13-17(14-22-20(24)28-21(3,4)5)19(23)27-15-16-11-9-8-10-12-16/h8-12,17-18H,6-7,13-15H2,1-5H3,(H,22,24)
InChIKeyGCBPWOCXENIDPU-UHFFFAOYSA-N
XLogP3.66
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

benzyl (2S)-2-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;hydrochloride
CID 122173606
benzyl (2R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)propanoate
CID 124930565
ethyl (2S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)propanoate
CID 56992389
methyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-phenylbutanoate
CID 156758863
methyl (2R)-2-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 10565656
benzyl N-[3,3-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]carbamate
CID 77305296
benzyl N-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]carbamate
CID 77305270
benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;zinc
CID 59740969
benzyl 2-[[4-(benzenesulfonyloxy)phenyl]methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 87298182
benzyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamate
CID 15286885
benzyl (2S)-2-[[2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylpropanoate
CID 67634334
benzyl (2S,3S)-3-methyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]pentanoate
CID 101222864

Frequently Asked Questions

What is the IUPAC name of benzyl 4,4-diethoxy-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butanoate?
The IUPAC name of benzyl 4,4-diethoxy-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butanoate (CID 139834003) is benzyl 4,4-diethoxy-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butanoate.
What is the SMILES notation for benzyl 4,4-diethoxy-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butanoate?
The canonical SMILES for benzyl 4,4-diethoxy-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butanoate is CCOC(CC(CNC(=O)OC(C)(C)C)C(=O)OCc1ccccc1)OCC.
What is the InChIKey of benzyl 4,4-diethoxy-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butanoate?
The InChIKey is GCBPWOCXENIDPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33NO6/c1-6-25-18(26-7-2)13-17(14-22-20(24)28-21(3,4)5)19(23)27-15-16-11-9-8-10-12-16/h8-12,17-18H,6-7,13-15H2,1-5H3,(H,22,24).
What are the key properties of benzyl 4,4-diethoxy-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butanoate?
benzyl 4,4-diethoxy-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butanoate has a molecular weight of 395.50 g/mol, XLogP of 3.66, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4,4-diethoxy-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butanoate is sourced from PubChem (CID 139834003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).