propan-2-yl (2S)-3-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate

C22H38N2O9 — CID 101115466

IUPACpropan-2-yl (2S)-3-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
SMILESCO[C@H]1O[C@H](C[C@H](NC(=O)[C@H](C)NC(=O)OC(C)(C)C)C(=O)OC(C)C)[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C22H38N2O9/c1-11(2)29-18(26)13(24-17(25)12(3)23-20(27)33-21(4,5)6)10-14-15-16(19(28-9)30-14)32-22(7,8)31-15/h11-16,19H,10H2,1-9H3,(H,23,27)(H,24,25)/t12-,13-,14+,15-,16-,19-/m0/s1
InChIKeyCLNKALUVVJWZIW-KHWYTQFPSA-N
MW474.55 g/mol
LogP1.62
Rot. Bonds8

About propan-2-yl (2S)-3-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate

propan-2-yl (2S)-3-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate (PubChem CID 101115466) has the molecular formula C22H38N2O9 and a molecular weight of 474.55 g/mol. Its IUPAC name is propan-2-yl (2S)-3-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate.

Molecular Properties

Compound Namepropan-2-yl (2S)-3-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
PubChem CID101115466
Molecular FormulaC22H38N2O9
Molecular Weight474.55 g/mol
Exact Mass474.26
IUPAC Namepropan-2-yl (2S)-3-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
SMILESCO[C@H]1O[C@H](C[C@H](NC(=O)[C@H](C)NC(=O)OC(C)(C)C)C(=O)OC(C)C)[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C22H38N2O9/c1-11(2)29-18(26)13(24-17(25)12(3)23-20(27)33-21(4,5)6)10-14-15-16(19(28-9)30-14)32-22(7,8)31-15/h11-16,19H,10H2,1-9H3,(H,23,27)(H,24,25)/t12-,13-,14+,15-,16-,19-/m0/s1
InChIKeyCLNKALUVVJWZIW-KHWYTQFPSA-N
XLogP1.62
TPSA130.65 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.55
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze propan-2-yl (2S)-3-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-3-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate?
The IUPAC name of propan-2-yl (2S)-3-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate (CID 101115466) is propan-2-yl (2S)-3-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate.
What is the SMILES notation for propan-2-yl (2S)-3-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate?
The canonical SMILES for propan-2-yl (2S)-3-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate is CO[C@H]1O[C@H](C[C@H](NC(=O)[C@H](C)NC(=O)OC(C)(C)C)C(=O)OC(C)C)[C@@H]2OC(C)(C)O[C@H]12.
What is the InChIKey of propan-2-yl (2S)-3-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate?
The InChIKey is CLNKALUVVJWZIW-KHWYTQFPSA-N. The full InChI is InChI=1S/C22H38N2O9/c1-11(2)29-18(26)13(24-17(25)12(3)23-20(27)33-21(4,5)6)10-14-15-16(19(28-9)30-14)32-22(7,8)31-15/h11-16,19H,10H2,1-9H3,(H,23,27)(H,24,25)/t12-,13-,14+,15-,16-,19-/m0/s1.
What are the key properties of propan-2-yl (2S)-3-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate?
propan-2-yl (2S)-3-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate has a molecular weight of 474.55 g/mol, XLogP of 1.62, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2S)-3-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate is sourced from PubChem (CID 101115466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).