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

C18H31NO9 — CID 14729335

IUPACethyl (3S,4R)-4-[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCCOC(=O)C[C@H](O)[C@@H](NC(=O)OC(C)(C)C)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1O
InChIInChI=1S/C18H31NO9/c1-7-24-10(21)8-9(20)11(19-16(23)28-17(2,3)4)13-12(22)14-15(25-13)27-18(5,6)26-14/h9,11-15,20,22H,7-8H2,1-6H3,(H,19,23)/t9-,11+,12-,13+,14+,15+/m0/s1
InChIKeyIUBHQDCCRBTRFJ-YKOQMJMCSA-N
MW405.44 g/mol
LogP0.43
Rot. Bonds6

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

ethyl (3S,4R)-4-[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (PubChem CID 14729335) has the molecular formula C18H31NO9 and a molecular weight of 405.44 g/mol. Its IUPAC name is ethyl (3S,4R)-4-[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

Molecular Properties

Compound Nameethyl (3S,4R)-4-[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
PubChem CID14729335
Molecular FormulaC18H31NO9
Molecular Weight405.44 g/mol
Exact Mass405.20
IUPAC Nameethyl (3S,4R)-4-[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCCOC(=O)C[C@H](O)[C@@H](NC(=O)OC(C)(C)C)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1O
InChIInChI=1S/C18H31NO9/c1-7-24-10(21)8-9(20)11(19-16(23)28-17(2,3)4)13-12(22)14-15(25-13)27-18(5,6)26-14/h9,11-15,20,22H,7-8H2,1-6H3,(H,19,23)/t9-,11+,12-,13+,14+,15+/m0/s1
InChIKeyIUBHQDCCRBTRFJ-YKOQMJMCSA-N
XLogP0.43
TPSA132.78 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.44
LogP ≤ 50.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (3S,4R)-4-[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The IUPAC name of ethyl (3S,4R)-4-[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (CID 14729335) is ethyl (3S,4R)-4-[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.
What is the SMILES notation for ethyl (3S,4R)-4-[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The canonical SMILES for ethyl (3S,4R)-4-[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is CCOC(=O)C[C@H](O)[C@@H](NC(=O)OC(C)(C)C)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1O.
What is the InChIKey of ethyl (3S,4R)-4-[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The InChIKey is IUBHQDCCRBTRFJ-YKOQMJMCSA-N. The full InChI is InChI=1S/C18H31NO9/c1-7-24-10(21)8-9(20)11(19-16(23)28-17(2,3)4)13-12(22)14-15(25-13)27-18(5,6)26-14/h9,11-15,20,22H,7-8H2,1-6H3,(H,19,23)/t9-,11+,12-,13+,14+,15+/m0/s1.
What are the key properties of ethyl (3S,4R)-4-[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
ethyl (3S,4R)-4-[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate has a molecular weight of 405.44 g/mol, XLogP of 0.43, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S,4R)-4-[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is sourced from PubChem (CID 14729335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).