methyl 2-[[(2S)-3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-[[(1S)-1-phenylethyl]amino]propanoyl]amino]acetate

C22H32N2O7 — CID 101115471

IUPACmethyl 2-[[(2S)-3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-[[(1S)-1-phenylethyl]amino]propanoyl]amino]acetate
SMILESCOC(=O)CNC(=O)[C@H](C[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OC)N[C@@H](C)c1ccccc1
InChIInChI=1S/C22H32N2O7/c1-13(14-9-7-6-8-10-14)24-15(20(26)23-12-17(25)27-4)11-16-18(28-5)19-21(29-16)31-22(2,3)30-19/h6-10,13,15-16,18-19,21,24H,11-12H2,1-5H3,(H,23,26)/t13-,15-,16+,18-,19+,21+/m0/s1
InChIKeyIUBYNXOIYPGCEC-NAVWMUFUSA-N
MW436.51 g/mol
LogP1.28
Rot. Bonds9

About methyl 2-[[(2S)-3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-[[(1S)-1-phenylethyl]amino]propanoyl]amino]acetate

methyl 2-[[(2S)-3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-[[(1S)-1-phenylethyl]amino]propanoyl]amino]acetate (PubChem CID 101115471) has the molecular formula C22H32N2O7 and a molecular weight of 436.51 g/mol. Its IUPAC name is methyl 2-[[(2S)-3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-[[(1S)-1-phenylethyl]amino]propanoyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[(2S)-3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-[[(1S)-1-phenylethyl]amino]propanoyl]amino]acetate
PubChem CID101115471
Molecular FormulaC22H32N2O7
Molecular Weight436.51 g/mol
Exact Mass436.22
IUPAC Namemethyl 2-[[(2S)-3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-[[(1S)-1-phenylethyl]amino]propanoyl]amino]acetate
SMILESCOC(=O)CNC(=O)[C@H](C[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OC)N[C@@H](C)c1ccccc1
InChIInChI=1S/C22H32N2O7/c1-13(14-9-7-6-8-10-14)24-15(20(26)23-12-17(25)27-4)11-16-18(28-5)19-21(29-16)31-22(2,3)30-19/h6-10,13,15-16,18-19,21,24H,11-12H2,1-5H3,(H,23,26)/t13-,15-,16+,18-,19+,21+/m0/s1
InChIKeyIUBYNXOIYPGCEC-NAVWMUFUSA-N
XLogP1.28
TPSA104.35 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 2-[[(2S)-3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-[[(1S)-1-phenylethyl]amino]propanoyl]amino]acetate with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-[[(2S)-2-[[(1S)-1-phenylethyl]amino]-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]propanoyl]amino]acetate
CID 101115469
[(2S)-3-[(3aR,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-benzoyloxypropyl] benzoate
CID 155130367
2-[(3aS,5S,6R,6aS)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]acetic acid
CID 134892610
methyl (3S)-3-[(3aR,5R,6R,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(benzylamino)propanoate
CID 71489337
methyl (3R)-3-[(3aR,5R,6R,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[[(2S)-2-aminopropanoyl]amino]propanoate
CID 71489561
(3aR,5R,6S,6aR)-6-[(2-chlorophenyl)methoxy]-2,2-dimethyl-5-(2-methylpropyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 22825519
methyl 2-(2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)-2-hydroxyacetate
CID 13292453
methyl 2-[[(2S)-2-[(3aR,5R,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-hydroxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl]-2-(dibenzylamino)acetyl]amino]acetate
CID 10698536
methyl 3-amino-3-(6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)propanoate
CID 23599628
[(3aR,5R,6R,6aR)-6-benzoyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl benzoate
CID 163337717
[(5R,6S,6aR)-5-ethyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] benzenecarboperoxoate
CID 20848805
methyl 2-[[3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[[2-[[(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-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoyl]amino]acetyl]amino]propanoyl]amino]acetate
CID 139251170

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(2S)-3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-[[(1S)-1-phenylethyl]amino]propanoyl]amino]acetate?
The IUPAC name of methyl 2-[[(2S)-3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-[[(1S)-1-phenylethyl]amino]propanoyl]amino]acetate (CID 101115471) is methyl 2-[[(2S)-3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-[[(1S)-1-phenylethyl]amino]propanoyl]amino]acetate.
What is the SMILES notation for methyl 2-[[(2S)-3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-[[(1S)-1-phenylethyl]amino]propanoyl]amino]acetate?
The canonical SMILES for methyl 2-[[(2S)-3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-[[(1S)-1-phenylethyl]amino]propanoyl]amino]acetate is COC(=O)CNC(=O)[C@H](C[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OC)N[C@@H](C)c1ccccc1.
What is the InChIKey of methyl 2-[[(2S)-3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-[[(1S)-1-phenylethyl]amino]propanoyl]amino]acetate?
The InChIKey is IUBYNXOIYPGCEC-NAVWMUFUSA-N. The full InChI is InChI=1S/C22H32N2O7/c1-13(14-9-7-6-8-10-14)24-15(20(26)23-12-17(25)27-4)11-16-18(28-5)19-21(29-16)31-22(2,3)30-19/h6-10,13,15-16,18-19,21,24H,11-12H2,1-5H3,(H,23,26)/t13-,15-,16+,18-,19+,21+/m0/s1.
What are the key properties of methyl 2-[[(2S)-3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-[[(1S)-1-phenylethyl]amino]propanoyl]amino]acetate?
methyl 2-[[(2S)-3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-[[(1S)-1-phenylethyl]amino]propanoyl]amino]acetate has a molecular weight of 436.51 g/mol, XLogP of 1.28, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(2S)-3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-[[(1S)-1-phenylethyl]amino]propanoyl]amino]acetate is sourced from PubChem (CID 101115471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).