methyl (3S)-3-[(3aS,4R,6R,6aR)-2,2-dimethyl-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-aminopropanoate

C17H30N2O7 — CID 25170325

IUPACmethyl (3S)-3-[(3aS,4R,6R,6aR)-2,2-dimethyl-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-aminopropanoate
SMILESCOC(=O)C[C@H](N)[C@H]1O[C@H](CNC(=O)OC(C)(C)C)[C@H]2OC(C)(C)O[C@@H]12
InChIInChI=1S/C17H30N2O7/c1-16(2,3)26-15(21)19-8-10-13-14(25-17(4,5)24-13)12(23-10)9(18)7-11(20)22-6/h9-10,12-14H,7-8,18H2,1-6H3,(H,19,21)/t9-,10+,12+,13+,14-/m0/s1
InChIKeyKKZPZMJOSDTKJD-HNTFPEDGSA-N
MW374.43 g/mol
LogP0.69
Rot. Bonds5

About methyl (3S)-3-[(3aS,4R,6R,6aR)-2,2-dimethyl-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-aminopropanoate

methyl (3S)-3-[(3aS,4R,6R,6aR)-2,2-dimethyl-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-aminopropanoate (PubChem CID 25170325) has the molecular formula C17H30N2O7 and a molecular weight of 374.43 g/mol. Its IUPAC name is methyl (3S)-3-[(3aS,4R,6R,6aR)-2,2-dimethyl-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-aminopropanoate.

Molecular Properties

Compound Namemethyl (3S)-3-[(3aS,4R,6R,6aR)-2,2-dimethyl-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-aminopropanoate
PubChem CID25170325
Molecular FormulaC17H30N2O7
Molecular Weight374.43 g/mol
Exact Mass374.21
IUPAC Namemethyl (3S)-3-[(3aS,4R,6R,6aR)-2,2-dimethyl-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-aminopropanoate
SMILESCOC(=O)C[C@H](N)[C@H]1O[C@H](CNC(=O)OC(C)(C)C)[C@H]2OC(C)(C)O[C@@H]12
InChIInChI=1S/C17H30N2O7/c1-16(2,3)26-15(21)19-8-10-13-14(25-17(4,5)24-13)12(23-10)9(18)7-11(20)22-6/h9-10,12-14H,7-8,18H2,1-6H3,(H,19,21)/t9-,10+,12+,13+,14-/m0/s1
InChIKeyKKZPZMJOSDTKJD-HNTFPEDGSA-N
XLogP0.69
TPSA118.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.43
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl (3S)-3-[(3aS,4R,6R,6aR)-2,2-dimethyl-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-aminopropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[(3aS,4R,6R,6aR)-2,2-dimethyl-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-aminopropanoate?
The IUPAC name of methyl (3S)-3-[(3aS,4R,6R,6aR)-2,2-dimethyl-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-aminopropanoate (CID 25170325) is methyl (3S)-3-[(3aS,4R,6R,6aR)-2,2-dimethyl-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-aminopropanoate.
What is the SMILES notation for methyl (3S)-3-[(3aS,4R,6R,6aR)-2,2-dimethyl-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-aminopropanoate?
The canonical SMILES for methyl (3S)-3-[(3aS,4R,6R,6aR)-2,2-dimethyl-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-aminopropanoate is COC(=O)C[C@H](N)[C@H]1O[C@H](CNC(=O)OC(C)(C)C)[C@H]2OC(C)(C)O[C@@H]12.
What is the InChIKey of methyl (3S)-3-[(3aS,4R,6R,6aR)-2,2-dimethyl-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-aminopropanoate?
The InChIKey is KKZPZMJOSDTKJD-HNTFPEDGSA-N. The full InChI is InChI=1S/C17H30N2O7/c1-16(2,3)26-15(21)19-8-10-13-14(25-17(4,5)24-13)12(23-10)9(18)7-11(20)22-6/h9-10,12-14H,7-8,18H2,1-6H3,(H,19,21)/t9-,10+,12+,13+,14-/m0/s1.
What are the key properties of methyl (3S)-3-[(3aS,4R,6R,6aR)-2,2-dimethyl-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-aminopropanoate?
methyl (3S)-3-[(3aS,4R,6R,6aR)-2,2-dimethyl-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-aminopropanoate has a molecular weight of 374.43 g/mol, XLogP of 0.69, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-[(3aS,4R,6R,6aR)-2,2-dimethyl-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-aminopropanoate is sourced from PubChem (CID 25170325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).