methyl (2S)-2-[[3-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoate

C22H40N2O9 — CID 46203219

IUPACmethyl (2S)-2-[[3-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoate
SMILESCOC(=O)[C@H](COC(C)(C)C)NC(=O)C(COC[C@H]1COC(C)(C)O1)NC(=O)OC(C)(C)C
InChIInChI=1S/C22H40N2O9/c1-20(2,3)30-13-16(18(26)28-9)23-17(25)15(24-19(27)33-21(4,5)6)12-29-10-14-11-31-22(7,8)32-14/h14-16H,10-13H2,1-9H3,(H,23,25)(H,24,27)/t14-,15?,16-/m0/s1
InChIKeyBZRQMPQYUWCIII-AQOJYXMDSA-N
MW476.57 g/mol
LogP1.52
Rot. Bonds10

About methyl (2S)-2-[[3-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoate

methyl (2S)-2-[[3-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoate (PubChem CID 46203219) has the molecular formula C22H40N2O9 and a molecular weight of 476.57 g/mol. Its IUPAC name is methyl (2S)-2-[[3-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[3-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoate
PubChem CID46203219
Molecular FormulaC22H40N2O9
Molecular Weight476.57 g/mol
Exact Mass476.27
IUPAC Namemethyl (2S)-2-[[3-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoate
SMILESCOC(=O)[C@H](COC(C)(C)C)NC(=O)C(COC[C@H]1COC(C)(C)O1)NC(=O)OC(C)(C)C
InChIInChI=1S/C22H40N2O9/c1-20(2,3)30-13-16(18(26)28-9)23-17(25)15(24-19(27)33-21(4,5)6)12-29-10-14-11-31-22(7,8)32-14/h14-16H,10-13H2,1-9H3,(H,23,25)(H,24,27)/t14-,15?,16-/m0/s1
InChIKeyBZRQMPQYUWCIII-AQOJYXMDSA-N
XLogP1.52
TPSA130.65 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.57
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze methyl (2S)-2-[[3-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoate with MolForge

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Launch Full Analysis

Related Compounds

methyl (2S)-3-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-methylpropanoate
CID 7176363
tert-butyl (2S)-2-[[(2R)-3-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methylsulfanyl]-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoate
CID 56851064
methyl (2S)-2-[[(2S)-3-(2-hydroxyethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoate
CID 102583996
methyl 3-(2-cyclopropylethoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 174865051
methyl (2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 10989869
methyl (2R)-3-[(Z)-C-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-N-hydroxycarbonimidoyl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 176910623
methyl (2R)-4-(3,3-dimethyloxiran-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 59984526
methyl (2S)-4-[(2S)-3,3-dimethyloxiran-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 87886689
(2R)-2-[4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 67001504
tert-butyl N-[1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-3-phenylmethoxypropan-2-yl]-N-methylcarbamate
CID 66622747
methyl (2S)-3-(difluoromethoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 86775505
tert-butyl N-[2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methylsulfanyl]ethyl]carbamate
CID 46205783

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[3-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoate?
The IUPAC name of methyl (2S)-2-[[3-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoate (CID 46203219) is methyl (2S)-2-[[3-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoate.
What is the SMILES notation for methyl (2S)-2-[[3-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoate?
The canonical SMILES for methyl (2S)-2-[[3-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoate is COC(=O)[C@H](COC(C)(C)C)NC(=O)C(COC[C@H]1COC(C)(C)O1)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (2S)-2-[[3-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoate?
The InChIKey is BZRQMPQYUWCIII-AQOJYXMDSA-N. The full InChI is InChI=1S/C22H40N2O9/c1-20(2,3)30-13-16(18(26)28-9)23-17(25)15(24-19(27)33-21(4,5)6)12-29-10-14-11-31-22(7,8)32-14/h14-16H,10-13H2,1-9H3,(H,23,25)(H,24,27)/t14-,15?,16-/m0/s1.
What are the key properties of methyl (2S)-2-[[3-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoate?
methyl (2S)-2-[[3-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoate has a molecular weight of 476.57 g/mol, XLogP of 1.52, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[3-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoate is sourced from PubChem (CID 46203219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).