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

C24H36N2O7S — CID 42645386

IUPACethyl (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
SMILESCCOC(=O)C[C@@H](NC(=O)[C@@H](N)CCSC)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OCc1ccccc1
InChIInChI=1S/C24H36N2O7S/c1-5-29-18(27)13-17(26-22(28)16(25)11-12-34-4)19-20(30-14-15-9-7-6-8-10-15)21-23(31-19)33-24(2,3)32-21/h6-10,16-17,19-21,23H,5,11-14,25H2,1-4H3,(H,26,28)/t16-,17+,19+,20-,21+,23+/m0/s1
InChIKeyJTYGHUPSNHLIOW-VDKRJKRFSA-N
MW496.63 g/mol
LogP1.97
Rot. Bonds12

About 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

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 (PubChem CID 42645386) has the molecular formula C24H36N2O7S and a molecular weight of 496.63 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl (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
PubChem CID42645386
Molecular FormulaC24H36N2O7S
Molecular Weight496.63 g/mol
Exact Mass496.22
IUPAC Nameethyl (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
SMILESCCOC(=O)C[C@@H](NC(=O)[C@@H](N)CCSC)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OCc1ccccc1
InChIInChI=1S/C24H36N2O7S/c1-5-29-18(27)13-17(26-22(28)16(25)11-12-34-4)19-20(30-14-15-9-7-6-8-10-15)21-23(31-19)33-24(2,3)32-21/h6-10,16-17,19-21,23H,5,11-14,25H2,1-4H3,(H,26,28)/t16-,17+,19+,20-,21+,23+/m0/s1
InChIKeyJTYGHUPSNHLIOW-VDKRJKRFSA-N
XLogP1.97
TPSA118.34 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.63
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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 (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 (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
methyl 2-(2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)-2-hydroxyacetate
CID 13292453
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-piperidin-1-ylpropanoate
CID 10895341
ethyl 3-[(3aR,5S,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-oxopropanoate
CID 101017637
N-[(2S)-1-[[(1R)-1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-amino-3-oxopropyl]amino]-1-oxopropan-2-yl]-2-phenoxybenzamide
CID 42646594
methyl (3R)-3-[(3aS,5R,6R,6aS)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-formyloxypropanoate
CID 11057992
(1R)-1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-methoxyethanamine
CID 22815277
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-[benzyl-[tert-butyl(dimethyl)silyl]oxyamino]propanoate
CID 11365295
(1S)-1-[(3aR,5R,6R,6aS)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethanol
CID 159325114
(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-(dodecylamino)propan-1-ol
CID 11179371

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)C[C@@H](NC(=O)[C@@H](N)CCSC)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OCc1ccccc1.
What is the InChIKey of 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?
The InChIKey is JTYGHUPSNHLIOW-VDKRJKRFSA-N. The full InChI is InChI=1S/C24H36N2O7S/c1-5-29-18(27)13-17(26-22(28)16(25)11-12-34-4)19-20(30-14-15-9-7-6-8-10-15)21-23(31-19)33-24(2,3)32-21/h6-10,16-17,19-21,23H,5,11-14,25H2,1-4H3,(H,26,28)/t16-,17+,19+,20-,21+,23+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 496.63 g/mol, XLogP of 1.97, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 42645386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).