ethyl (3S)-3-[(3aR,6S,6aR)-2,2-dimethyl-6-phenoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[(3-acetylphenyl)carbamoyl-cyclopropylamino]propanoate

C30H36N2O8 — CID 508351

IUPACethyl (3S)-3-[(3aR,6S,6aR)-2,2-dimethyl-6-phenoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[(3-acetylphenyl)carbamoyl-cyclopropylamino]propanoate
SMILESCCOC(=O)C[C@@H](C1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1Oc1ccccc1)N(C(=O)Nc1cccc(C(C)=O)c1)C1CC1
InChIInChI=1S/C30H36N2O8/c1-5-36-24(34)17-23(32(21-14-15-21)29(35)31-20-11-9-10-19(16-20)18(2)33)25-26(37-22-12-7-6-8-13-22)27-28(38-25)40-30(3,4)39-27/h6-13,16,21,23,25-28H,5,14-15,17H2,1-4H3,(H,31,35)/t23-,25?,26-,27+,28+/m0/s1
InChIKeyZLDYXPFQZSAOIQ-OZVDCRRUSA-N
MW552.62 g/mol
LogP4.53
Rot. Bonds10

About ethyl (3S)-3-[(3aR,6S,6aR)-2,2-dimethyl-6-phenoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[(3-acetylphenyl)carbamoyl-cyclopropylamino]propanoate

ethyl (3S)-3-[(3aR,6S,6aR)-2,2-dimethyl-6-phenoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[(3-acetylphenyl)carbamoyl-cyclopropylamino]propanoate (PubChem CID 508351) has the molecular formula C30H36N2O8 and a molecular weight of 552.62 g/mol. Its IUPAC name is ethyl (3S)-3-[(3aR,6S,6aR)-2,2-dimethyl-6-phenoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[(3-acetylphenyl)carbamoyl-cyclopropylamino]propanoate.

Molecular Properties

Compound Nameethyl (3S)-3-[(3aR,6S,6aR)-2,2-dimethyl-6-phenoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[(3-acetylphenyl)carbamoyl-cyclopropylamino]propanoate
PubChem CID508351
Molecular FormulaC30H36N2O8
Molecular Weight552.62 g/mol
Exact Mass552.25
IUPAC Nameethyl (3S)-3-[(3aR,6S,6aR)-2,2-dimethyl-6-phenoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[(3-acetylphenyl)carbamoyl-cyclopropylamino]propanoate
SMILESCCOC(=O)C[C@@H](C1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1Oc1ccccc1)N(C(=O)Nc1cccc(C(C)=O)c1)C1CC1
InChIInChI=1S/C30H36N2O8/c1-5-36-24(34)17-23(32(21-14-15-21)29(35)31-20-11-9-10-19(16-20)18(2)33)25-26(37-22-12-7-6-8-13-22)27-28(38-25)40-30(3,4)39-27/h6-13,16,21,23,25-28H,5,14-15,17H2,1-4H3,(H,31,35)/t23-,25?,26-,27+,28+/m0/s1
InChIKeyZLDYXPFQZSAOIQ-OZVDCRRUSA-N
XLogP4.53
TPSA112.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.62
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl (3S)-3-[(3aR,6S,6aR)-2,2-dimethyl-6-phenoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[(3-acetylphenyl)carbamoyl-cyclopropylamino]propanoate with MolForge

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Related Compounds

ethyl 3-[(3aR,5S,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[(4-chlorophenyl)carbamoylamino]propanoate
CID 22211098
ethyl (3S)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(cyclohexylamino)propanoate
CID 66573876
ethyl (Z)-3-[[1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-ethoxy-3-oxopropyl]amino]but-2-enoate
CID 11454381
ethyl 3-[(3-acetylphenyl)carbamoylamino]-3-phenylpropanoate
CID 48637923
3-(3-acetylphenyl)-1-cyclopropyl-1-(2-hydroxyethyl)urea
CID 60765143
[(5R,6R)-5-(1,2-dihydroxyethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] benzoate
CID 22831834
methyl 2-(2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)-2-hydroxyacetate
CID 13292453
[(5R,6S,6aR)-5-ethyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] benzenecarboperoxoate
CID 20848805
ethyl (3R)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]propanoate
CID 42645386
ethyl 2-[[(3aR,5S,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-hydroxymethyl]prop-2-enoate
CID 135007178
ethyl (3R)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 42645160
ethyl 3-acetamidobenzoate
CID 700589

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-[(3aR,6S,6aR)-2,2-dimethyl-6-phenoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[(3-acetylphenyl)carbamoyl-cyclopropylamino]propanoate?
The IUPAC name of ethyl (3S)-3-[(3aR,6S,6aR)-2,2-dimethyl-6-phenoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[(3-acetylphenyl)carbamoyl-cyclopropylamino]propanoate (CID 508351) is ethyl (3S)-3-[(3aR,6S,6aR)-2,2-dimethyl-6-phenoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[(3-acetylphenyl)carbamoyl-cyclopropylamino]propanoate.
What is the SMILES notation for ethyl (3S)-3-[(3aR,6S,6aR)-2,2-dimethyl-6-phenoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[(3-acetylphenyl)carbamoyl-cyclopropylamino]propanoate?
The canonical SMILES for ethyl (3S)-3-[(3aR,6S,6aR)-2,2-dimethyl-6-phenoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[(3-acetylphenyl)carbamoyl-cyclopropylamino]propanoate is CCOC(=O)C[C@@H](C1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1Oc1ccccc1)N(C(=O)Nc1cccc(C(C)=O)c1)C1CC1.
What is the InChIKey of ethyl (3S)-3-[(3aR,6S,6aR)-2,2-dimethyl-6-phenoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[(3-acetylphenyl)carbamoyl-cyclopropylamino]propanoate?
The InChIKey is ZLDYXPFQZSAOIQ-OZVDCRRUSA-N. The full InChI is InChI=1S/C30H36N2O8/c1-5-36-24(34)17-23(32(21-14-15-21)29(35)31-20-11-9-10-19(16-20)18(2)33)25-26(37-22-12-7-6-8-13-22)27-28(38-25)40-30(3,4)39-27/h6-13,16,21,23,25-28H,5,14-15,17H2,1-4H3,(H,31,35)/t23-,25?,26-,27+,28+/m0/s1.
What are the key properties of ethyl (3S)-3-[(3aR,6S,6aR)-2,2-dimethyl-6-phenoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[(3-acetylphenyl)carbamoyl-cyclopropylamino]propanoate?
ethyl (3S)-3-[(3aR,6S,6aR)-2,2-dimethyl-6-phenoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[(3-acetylphenyl)carbamoyl-cyclopropylamino]propanoate has a molecular weight of 552.62 g/mol, XLogP of 4.53, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-[(3aR,6S,6aR)-2,2-dimethyl-6-phenoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[(3-acetylphenyl)carbamoyl-cyclopropylamino]propanoate is sourced from PubChem (CID 508351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).