methyl (4S)-4-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

C18H31NO8 — CID 102514191

IUPACmethyl (4S)-4-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCOC(=O)CC[C@H](NC(=O)OC(C)(C)C)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OC
InChIInChI=1S/C18H31NO8/c1-17(2,3)27-16(21)19-10(8-9-11(20)22-6)12-13(23-7)14-15(24-12)26-18(4,5)25-14/h10,12-15H,8-9H2,1-7H3,(H,19,21)/t10-,12+,13-,14+,15+/m0/s1
InChIKeyKLAJKDIWCWVNPR-XFZHLKPQSA-N
MW389.45 g/mol
LogP1.72
Rot. Bonds6

About methyl (4S)-4-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

methyl (4S)-4-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (PubChem CID 102514191) has the molecular formula C18H31NO8 and a molecular weight of 389.45 g/mol. Its IUPAC name is methyl (4S)-4-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

Molecular Properties

Compound Namemethyl (4S)-4-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
PubChem CID102514191
Molecular FormulaC18H31NO8
Molecular Weight389.45 g/mol
Exact Mass389.20
IUPAC Namemethyl (4S)-4-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCOC(=O)CC[C@H](NC(=O)OC(C)(C)C)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OC
InChIInChI=1S/C18H31NO8/c1-17(2,3)27-16(21)19-10(8-9-11(20)22-6)12-13(23-7)14-15(24-12)26-18(4,5)25-14/h10,12-15H,8-9H2,1-7H3,(H,19,21)/t10-,12+,13-,14+,15+/m0/s1
InChIKeyKLAJKDIWCWVNPR-XFZHLKPQSA-N
XLogP1.72
TPSA101.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl (4S)-4-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (4S)-4-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The IUPAC name of methyl (4S)-4-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (CID 102514191) is methyl (4S)-4-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.
What is the SMILES notation for methyl (4S)-4-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The canonical SMILES for methyl (4S)-4-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is COC(=O)CC[C@H](NC(=O)OC(C)(C)C)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OC.
What is the InChIKey of methyl (4S)-4-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The InChIKey is KLAJKDIWCWVNPR-XFZHLKPQSA-N. The full InChI is InChI=1S/C18H31NO8/c1-17(2,3)27-16(21)19-10(8-9-11(20)22-6)12-13(23-7)14-15(24-12)26-18(4,5)25-14/h10,12-15H,8-9H2,1-7H3,(H,19,21)/t10-,12+,13-,14+,15+/m0/s1.
What are the key properties of methyl (4S)-4-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
methyl (4S)-4-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate has a molecular weight of 389.45 g/mol, XLogP of 1.72, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-4-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is sourced from PubChem (CID 102514191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).