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-[(4-chlorophenyl)carbamoyl-cyclopropylamino]propanoate

C28H33ClN2O7 — CID 508352

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-[(4-chlorophenyl)carbamoyl-cyclopropylamino]propanoate
SMILESCCOC(=O)C[C@@H](C1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1Oc1ccccc1)N(C(=O)Nc1ccc(Cl)cc1)C1CC1
InChIInChI=1S/C28H33ClN2O7/c1-4-34-22(32)16-21(31(19-14-15-19)27(33)30-18-12-10-17(29)11-13-18)23-24(35-20-8-6-5-7-9-20)25-26(36-23)38-28(2,3)37-25/h5-13,19,21,23-26H,4,14-16H2,1-3H3,(H,30,33)/t21-,23?,24-,25+,26+/m0/s1
InChIKeyYWQZBMCTVXGMMS-VARAPWLTSA-N
MW545.03 g/mol
LogP4.98
Rot. Bonds9

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-[(4-chlorophenyl)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-[(4-chlorophenyl)carbamoyl-cyclopropylamino]propanoate (PubChem CID 508352) has the molecular formula C28H33ClN2O7 and a molecular weight of 545.03 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-[(4-chlorophenyl)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-[(4-chlorophenyl)carbamoyl-cyclopropylamino]propanoate
PubChem CID508352
Molecular FormulaC28H33ClN2O7
Molecular Weight545.03 g/mol
Exact Mass544.20
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-[(4-chlorophenyl)carbamoyl-cyclopropylamino]propanoate
SMILESCCOC(=O)C[C@@H](C1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1Oc1ccccc1)N(C(=O)Nc1ccc(Cl)cc1)C1CC1
InChIInChI=1S/C28H33ClN2O7/c1-4-34-22(32)16-21(31(19-14-15-19)27(33)30-18-12-10-17(29)11-13-18)23-24(35-20-8-6-5-7-9-20)25-26(36-23)38-28(2,3)37-25/h5-13,19,21,23-26H,4,14-16H2,1-3H3,(H,30,33)/t21-,23?,24-,25+,26+/m0/s1
InChIKeyYWQZBMCTVXGMMS-VARAPWLTSA-N
XLogP4.98
TPSA95.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.03
LogP ≤ 54.98
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-[(4-chlorophenyl)carbamoyl-cyclopropylamino]propanoate with MolForge

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Related Compounds

ethyl 3-[(3aS,6R,6aS)-6-(benzyloxy)-2,2-dimethyl-tetrahydro-2H-furo[2,3-d][1,3]dioxol-5-yl]-3-{benzyl[(4-chlorophenyl)carbamoyl]amino}propanoate
CID 24825642
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
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-[dodecyl-[(4-fluorophenyl)carbamoyl]amino]propanoate
CID 508356
(6S)-3-(4-chlorophenyl)-6-[(6S)-2,2-dimethyl-6-phenoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]hexahydropyrimidine-2,4-dione
CID 508367
(6S)-3-(4-chlorophenyl)-1-cyclopropyl-6-[(6S)-2,2-dimethyl-6-phenoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]hexahydropyrimidine-2,4-dione
CID 508369
(6S)-3-(4-chlorophenyl)-6-[(6S)-2,2-dimethyl-6-phenoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1-dodecyl-hexahydropyrimidine-2,4-dione
CID 508373
ethyl (3S)-3-[(3aR,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[(4-chlorophenyl)carbamoyl-cyclopropyl-amino]propanoate
CID 508342
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-[(4-chlorophenyl)carbamoylamino]propanoate
CID 508350
Ethyl (3S)-3-((4S,1R,5R)-7,7-dimethyl-4-phenoxy-2,6,8-trioxabicyclo[3.3.0]oct-3-yl)-3-{[(3-acetylphenyl)amino]-N-cyclopropylcarbonylamino}propanoate
CID 508351
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-[(4-chlorophenyl)carbamoyl-dodecyl-amino]propanoate
CID 508357
ethyl 3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[(4-chlorophenyl)carbamoyl-(furan-2-yl)amino]propanoate
CID 76312247
(3S)-3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[(3-chloro-4-methylphenyl)carbamoyl-[(4-methoxyphenyl)methyl]amino]propanamide
CID 76333953

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-[(4-chlorophenyl)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-[(4-chlorophenyl)carbamoyl-cyclopropylamino]propanoate (CID 508352) 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-[(4-chlorophenyl)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-[(4-chlorophenyl)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-[(4-chlorophenyl)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)Nc1ccc(Cl)cc1)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-[(4-chlorophenyl)carbamoyl-cyclopropylamino]propanoate?
The InChIKey is YWQZBMCTVXGMMS-VARAPWLTSA-N. The full InChI is InChI=1S/C28H33ClN2O7/c1-4-34-22(32)16-21(31(19-14-15-19)27(33)30-18-12-10-17(29)11-13-18)23-24(35-20-8-6-5-7-9-20)25-26(36-23)38-28(2,3)37-25/h5-13,19,21,23-26H,4,14-16H2,1-3H3,(H,30,33)/t21-,23?,24-,25+,26+/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-[(4-chlorophenyl)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-[(4-chlorophenyl)carbamoyl-cyclopropylamino]propanoate has a molecular weight of 545.03 g/mol, XLogP of 4.98, 9 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-[(4-chlorophenyl)carbamoyl-cyclopropylamino]propanoate is sourced from PubChem (CID 508352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).