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-[butyl-[(4-fluorophenyl)carbamoyl]amino]propanoate

C29H37FN2O7 — CID 508354

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-[butyl-[(4-fluorophenyl)carbamoyl]amino]propanoate
SMILESCCCCN(C(=O)Nc1ccc(F)cc1)[C@@H](CC(=O)OCC)C1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1Oc1ccccc1
InChIInChI=1S/C29H37FN2O7/c1-5-7-17-32(28(34)31-20-15-13-19(30)14-16-20)22(18-23(33)35-6-2)24-25(36-21-11-9-8-10-12-21)26-27(37-24)39-29(3,4)38-26/h8-16,22,24-27H,5-7,17-18H2,1-4H3,(H,31,34)/t22-,24?,25-,26+,27+/m0/s1
InChIKeyQFQITIYMAOSUTO-LFSLWVPISA-N
MW544.62 g/mol
LogP5.11
Rot. Bonds11

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-[butyl-[(4-fluorophenyl)carbamoyl]amino]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-[butyl-[(4-fluorophenyl)carbamoyl]amino]propanoate (PubChem CID 508354) has the molecular formula C29H37FN2O7 and a molecular weight of 544.62 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-[butyl-[(4-fluorophenyl)carbamoyl]amino]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-[butyl-[(4-fluorophenyl)carbamoyl]amino]propanoate
PubChem CID508354
Molecular FormulaC29H37FN2O7
Molecular Weight544.62 g/mol
Exact Mass544.26
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-[butyl-[(4-fluorophenyl)carbamoyl]amino]propanoate
SMILESCCCCN(C(=O)Nc1ccc(F)cc1)[C@@H](CC(=O)OCC)C1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1Oc1ccccc1
InChIInChI=1S/C29H37FN2O7/c1-5-7-17-32(28(34)31-20-15-13-19(30)14-16-20)22(18-23(33)35-6-2)24-25(36-21-11-9-8-10-12-21)26-27(37-24)39-29(3,4)38-26/h8-16,22,24-27H,5-7,17-18H2,1-4H3,(H,31,34)/t22-,24?,25-,26+,27+/m0/s1
InChIKeyQFQITIYMAOSUTO-LFSLWVPISA-N
XLogP5.11
TPSA95.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.62
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[butyl-[(4-fluorophenyl)carbamoyl]amino]propanoate with MolForge

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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-[butyl-[(4-fluorophenyl)carbamoyl]amino]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-[butyl-[(4-fluorophenyl)carbamoyl]amino]propanoate (CID 508354) 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-[butyl-[(4-fluorophenyl)carbamoyl]amino]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-[butyl-[(4-fluorophenyl)carbamoyl]amino]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-[butyl-[(4-fluorophenyl)carbamoyl]amino]propanoate is CCCCN(C(=O)Nc1ccc(F)cc1)[C@@H](CC(=O)OCC)C1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1Oc1ccccc1.
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-[butyl-[(4-fluorophenyl)carbamoyl]amino]propanoate?
The InChIKey is QFQITIYMAOSUTO-LFSLWVPISA-N. The full InChI is InChI=1S/C29H37FN2O7/c1-5-7-17-32(28(34)31-20-15-13-19(30)14-16-20)22(18-23(33)35-6-2)24-25(36-21-11-9-8-10-12-21)26-27(37-24)39-29(3,4)38-26/h8-16,22,24-27H,5-7,17-18H2,1-4H3,(H,31,34)/t22-,24?,25-,26+,27+/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-[butyl-[(4-fluorophenyl)carbamoyl]amino]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-[butyl-[(4-fluorophenyl)carbamoyl]amino]propanoate has a molecular weight of 544.62 g/mol, XLogP of 5.11, 11 rotatable bonds, 1 hydrogen bond donors, and 7 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-[butyl-[(4-fluorophenyl)carbamoyl]amino]propanoate is sourced from PubChem (CID 508354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).