tert-butyl N-[(2R,3S)-6-(1,3-dioxolan-2-yl)-4-oxo-2-phenylmethoxyhexan-3-yl]carbamate

C21H31NO6 — CID 11728933

IUPACtert-butyl N-[(2R,3S)-6-(1,3-dioxolan-2-yl)-4-oxo-2-phenylmethoxyhexan-3-yl]carbamate
SMILESC[C@@H](OCc1ccccc1)[C@H](NC(=O)OC(C)(C)C)C(=O)CCC1OCCO1
InChIInChI=1S/C21H31NO6/c1-15(27-14-16-8-6-5-7-9-16)19(22-20(24)28-21(2,3)4)17(23)10-11-18-25-12-13-26-18/h5-9,15,18-19H,10-14H2,1-4H3,(H,22,24)/t15-,19+/m1/s1
InChIKeyLWBCKPAWMSSJFN-BEFAXECRSA-N
MW393.48 g/mol
LogP3.21
Rot. Bonds9

About tert-butyl N-[(2R,3S)-6-(1,3-dioxolan-2-yl)-4-oxo-2-phenylmethoxyhexan-3-yl]carbamate

tert-butyl N-[(2R,3S)-6-(1,3-dioxolan-2-yl)-4-oxo-2-phenylmethoxyhexan-3-yl]carbamate (PubChem CID 11728933) has the molecular formula C21H31NO6 and a molecular weight of 393.48 g/mol. Its IUPAC name is tert-butyl N-[(2R,3S)-6-(1,3-dioxolan-2-yl)-4-oxo-2-phenylmethoxyhexan-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R,3S)-6-(1,3-dioxolan-2-yl)-4-oxo-2-phenylmethoxyhexan-3-yl]carbamate
PubChem CID11728933
Molecular FormulaC21H31NO6
Molecular Weight393.48 g/mol
Exact Mass393.22
IUPAC Nametert-butyl N-[(2R,3S)-6-(1,3-dioxolan-2-yl)-4-oxo-2-phenylmethoxyhexan-3-yl]carbamate
SMILESC[C@@H](OCc1ccccc1)[C@H](NC(=O)OC(C)(C)C)C(=O)CCC1OCCO1
InChIInChI=1S/C21H31NO6/c1-15(27-14-16-8-6-5-7-9-16)19(22-20(24)28-21(2,3)4)17(23)10-11-18-25-12-13-26-18/h5-9,15,18-19H,10-14H2,1-4H3,(H,22,24)/t15-,19+/m1/s1
InChIKeyLWBCKPAWMSSJFN-BEFAXECRSA-N
XLogP3.21
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.48
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[(2R,3S)-6-(1,3-dioxolan-2-yl)-4-oxo-2-phenylmethoxyhexan-3-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(2S,3R)-4-oxo-2-phenylmethoxyoct-7-yn-3-yl]carbamate
CID 165464970
tert-butyl N-(6-methyl-4-oxo-2-phenylmethoxyheptan-3-yl)carbamate
CID 165464974
tert-butyl N-[(2S)-5-(1,3-dioxolan-2-yl)-3-oxo-1-phenylpentan-2-yl]carbamate
CID 102317944
tert-butyl N-(5,5-dimethyl-4-oxo-2-phenylmethoxyhexan-3-yl)carbamate
CID 165468060
tert-butyl N-[(2S,3S)-1-amino-1-oxo-3-phenylmethoxybutan-2-yl]carbamate
CID 7035922
tert-butyl N-[1-oxo-1-(oxolan-2-ylmethylamino)-3-phenylmethoxybutan-2-yl]carbamate
CID 648722
tert-butyl N-[(2S,3R)-1-(benzylamino)-1-oxo-3-phenylmethoxybutan-2-yl]carbamate
CID 7201499
(2R)-2-[[(2S,3R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxybutanoyl]amino]-3-phenylmethoxypropanoic acid
CID 11420362
tert-butyl N-[(2S,3R)-1-(4-methoxyanilino)-1-oxo-3-phenylmethoxybutan-2-yl]carbamate
CID 2218191
(2S,3R)-3-[(4-fluorophenyl)methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 164605041
(2R,3S)-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylmethoxybutanoic acid
CID 71060529
ethyl (2S)-2-[[(2S,3R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxybutanoyl]amino]-3-phenylpropanoate
CID 131712163

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R,3S)-6-(1,3-dioxolan-2-yl)-4-oxo-2-phenylmethoxyhexan-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R,3S)-6-(1,3-dioxolan-2-yl)-4-oxo-2-phenylmethoxyhexan-3-yl]carbamate (CID 11728933) is tert-butyl N-[(2R,3S)-6-(1,3-dioxolan-2-yl)-4-oxo-2-phenylmethoxyhexan-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R,3S)-6-(1,3-dioxolan-2-yl)-4-oxo-2-phenylmethoxyhexan-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R,3S)-6-(1,3-dioxolan-2-yl)-4-oxo-2-phenylmethoxyhexan-3-yl]carbamate is C[C@@H](OCc1ccccc1)[C@H](NC(=O)OC(C)(C)C)C(=O)CCC1OCCO1.
What is the InChIKey of tert-butyl N-[(2R,3S)-6-(1,3-dioxolan-2-yl)-4-oxo-2-phenylmethoxyhexan-3-yl]carbamate?
The InChIKey is LWBCKPAWMSSJFN-BEFAXECRSA-N. The full InChI is InChI=1S/C21H31NO6/c1-15(27-14-16-8-6-5-7-9-16)19(22-20(24)28-21(2,3)4)17(23)10-11-18-25-12-13-26-18/h5-9,15,18-19H,10-14H2,1-4H3,(H,22,24)/t15-,19+/m1/s1.
What are the key properties of tert-butyl N-[(2R,3S)-6-(1,3-dioxolan-2-yl)-4-oxo-2-phenylmethoxyhexan-3-yl]carbamate?
tert-butyl N-[(2R,3S)-6-(1,3-dioxolan-2-yl)-4-oxo-2-phenylmethoxyhexan-3-yl]carbamate has a molecular weight of 393.48 g/mol, XLogP of 3.21, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R,3S)-6-(1,3-dioxolan-2-yl)-4-oxo-2-phenylmethoxyhexan-3-yl]carbamate is sourced from PubChem (CID 11728933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).