methyl (4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

C15H27NO6 — CID 11438503

IUPACmethyl (4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCOC(=O)CC[C@H](NC(=O)OC(C)(C)C)[C@H]1COC(C)(C)O1
InChIInChI=1S/C15H27NO6/c1-14(2,3)22-13(18)16-10(7-8-12(17)19-6)11-9-20-15(4,5)21-11/h10-11H,7-9H2,1-6H3,(H,16,18)/t10-,11+/m0/s1
InChIKeyPSTOUOGHSUNBAK-WDEREUQCSA-N
MW317.38 g/mol
LogP1.98
Rot. Bonds5

About methyl (4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

methyl (4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (PubChem CID 11438503) has the molecular formula C15H27NO6 and a molecular weight of 317.38 g/mol. Its IUPAC name is methyl (4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

Molecular Properties

Compound Namemethyl (4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
PubChem CID11438503
Molecular FormulaC15H27NO6
Molecular Weight317.38 g/mol
Exact Mass317.18
IUPAC Namemethyl (4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCOC(=O)CC[C@H](NC(=O)OC(C)(C)C)[C@H]1COC(C)(C)O1
InChIInChI=1S/C15H27NO6/c1-14(2,3)22-13(18)16-10(7-8-12(17)19-6)11-9-20-15(4,5)21-11/h10-11H,7-9H2,1-6H3,(H,16,18)/t10-,11+/m0/s1
InChIKeyPSTOUOGHSUNBAK-WDEREUQCSA-N
XLogP1.98
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.38
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl (4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate with MolForge

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Related Compounds

ethyl (3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 11186180
methyl (2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 10989869
methyl 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 101265838
methyl 2-[(4R,5R)-2,2-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-dioxan-4-yl]acetate
CID 102166668
tert-butyl N-[[(2S,3S,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]carbamate
CID 101026431
tert-butyl 2-[(1R,2R)-1,2-bis[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]ethoxy]acetate
CID 11260368
methyl N-[1-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl]carbamate
CID 130024154
methyl (2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 102153922
methyl 2-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-hydroxyacetate
CID 4053441
methyl 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-hydroxypropanoate
CID 12641503
prop-2-enyl N-[1-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-oxobutyl]carbamate
CID 22955154
tert-butyl N-(2,2-dimethyl-1,3-dioxan-5-yl)carbamate
CID 68605714

Frequently Asked Questions

What is the IUPAC name of methyl (4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The IUPAC name of methyl (4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (CID 11438503) is methyl (4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.
What is the SMILES notation for methyl (4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The canonical SMILES for methyl (4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is COC(=O)CC[C@H](NC(=O)OC(C)(C)C)[C@H]1COC(C)(C)O1.
What is the InChIKey of methyl (4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The InChIKey is PSTOUOGHSUNBAK-WDEREUQCSA-N. The full InChI is InChI=1S/C15H27NO6/c1-14(2,3)22-13(18)16-10(7-8-12(17)19-6)11-9-20-15(4,5)21-11/h10-11H,7-9H2,1-6H3,(H,16,18)/t10-,11+/m0/s1.
What are the key properties of methyl (4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
methyl (4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate has a molecular weight of 317.38 g/mol, XLogP of 1.98, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is sourced from PubChem (CID 11438503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).