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-[benzylcarbamoyl(cyclopropyl)amino]propanoate

C29H36N2O7 — CID 508353

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-[benzylcarbamoyl(cyclopropyl)amino]propanoate
SMILESCCOC(=O)C[C@@H](C1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1Oc1ccccc1)N(C(=O)NCc1ccccc1)C1CC1
InChIInChI=1S/C29H36N2O7/c1-4-34-23(32)17-22(31(20-15-16-20)28(33)30-18-19-11-7-5-8-12-19)24-25(35-21-13-9-6-10-14-21)26-27(36-24)38-29(2,3)37-26/h5-14,20,22,24-27H,4,15-18H2,1-3H3,(H,30,33)/t22-,24?,25-,26+,27+/m0/s1
InChIKeyMPKMGBIBJJUAJW-LFSLWVPISA-N
MW524.61 g/mol
LogP4.01
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-[benzylcarbamoyl(cyclopropyl)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-[benzylcarbamoyl(cyclopropyl)amino]propanoate (PubChem CID 508353) has the molecular formula C29H36N2O7 and a molecular weight of 524.61 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-[benzylcarbamoyl(cyclopropyl)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-[benzylcarbamoyl(cyclopropyl)amino]propanoate
PubChem CID508353
Molecular FormulaC29H36N2O7
Molecular Weight524.61 g/mol
Exact Mass524.25
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-[benzylcarbamoyl(cyclopropyl)amino]propanoate
SMILESCCOC(=O)C[C@@H](C1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1Oc1ccccc1)N(C(=O)NCc1ccccc1)C1CC1
InChIInChI=1S/C29H36N2O7/c1-4-34-23(32)17-22(31(20-15-16-20)28(33)30-18-19-11-7-5-8-12-19)24-25(35-21-13-9-6-10-14-21)26-27(36-24)38-29(2,3)37-26/h5-14,20,22,24-27H,4,15-18H2,1-3H3,(H,30,33)/t22-,24?,25-,26+,27+/m0/s1
InChIKeyMPKMGBIBJJUAJW-LFSLWVPISA-N
XLogP4.01
TPSA95.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.61
LogP ≤ 54.01
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-[benzylcarbamoyl(cyclopropyl)amino]propanoate with MolForge

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Related Compounds

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
ethyl 3-[(3aR,5R,6S,6aR)-6-benzyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(benzylamino)propanoate
CID 497032
(6S)-3-benzyl-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 508370
(6S)-3-benzyl-6-[(6S)-2,2-dimethyl-6-phenoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1-[(Z)-octadec-9-enyl]hexahydropyrimidine-2,4-dione
CID 6478715
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-[benzylcarbamoyl(cyclopropyl)amino]propanoate
CID 508343
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-[benzylcarbamoyl(dodecyl)amino]propanoate
CID 508358
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-[benzylcarbamoyl-[(Z)-octadec-9-enyl]amino]propanoate
CID 6478713
(2S,3R)-N-[(1S)-1-[(3aS,5S,6R,6aS)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-amino-3-oxopropyl]-2-[benzylcarbamoyl-[2-(4-methoxyphenyl)ethyl]amino]-3-methylpentanamide
CID 76308583
(2S,3R)-N-[(1S)-1-[(3aS,5S,6R,6aS)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-amino-3-oxopropyl]-2-[benzylcarbamoyl-[2-(4-methoxyphenyl)ethyl]amino]-3-methylpentanamide
CID 76308602
(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-[(4-methoxyphenyl)methylamino]propanamide
CID 76312274

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-[benzylcarbamoyl(cyclopropyl)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-[benzylcarbamoyl(cyclopropyl)amino]propanoate (CID 508353) 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-[benzylcarbamoyl(cyclopropyl)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-[benzylcarbamoyl(cyclopropyl)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-[benzylcarbamoyl(cyclopropyl)amino]propanoate is CCOC(=O)C[C@@H](C1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1Oc1ccccc1)N(C(=O)NCc1ccccc1)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-[benzylcarbamoyl(cyclopropyl)amino]propanoate?
The InChIKey is MPKMGBIBJJUAJW-LFSLWVPISA-N. The full InChI is InChI=1S/C29H36N2O7/c1-4-34-23(32)17-22(31(20-15-16-20)28(33)30-18-19-11-7-5-8-12-19)24-25(35-21-13-9-6-10-14-21)26-27(36-24)38-29(2,3)37-26/h5-14,20,22,24-27H,4,15-18H2,1-3H3,(H,30,33)/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-[benzylcarbamoyl(cyclopropyl)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-[benzylcarbamoyl(cyclopropyl)amino]propanoate has a molecular weight of 524.61 g/mol, XLogP of 4.01, 10 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-[benzylcarbamoyl(cyclopropyl)amino]propanoate is sourced from PubChem (CID 508353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).