(2S)-2-[[(2S)-3-(difluoromethoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-methoxypropanoic acid

C13H22F2N2O7 — CID 90040807

IUPAC(2S)-2-[[(2S)-3-(difluoromethoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-methoxypropanoic acid
SMILESCOC[C@H](NC(=O)[C@H](COC(F)F)NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C13H22F2N2O7/c1-13(2,3)24-12(21)17-7(6-23-11(14)15)9(18)16-8(5-22-4)10(19)20/h7-8,11H,5-6H2,1-4H3,(H,16,18)(H,17,21)(H,19,20)/t7-,8-/m0/s1
InChIKeyJOLNVCFLXCCXKX-YUMQZZPRSA-N
MW356.32 g/mol
LogP0.33
Rot. Bonds9

About (2S)-2-[[(2S)-3-(difluoromethoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-methoxypropanoic acid

(2S)-2-[[(2S)-3-(difluoromethoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-methoxypropanoic acid (PubChem CID 90040807) has the molecular formula C13H22F2N2O7 and a molecular weight of 356.32 g/mol. Its IUPAC name is (2S)-2-[[(2S)-3-(difluoromethoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-methoxypropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-3-(difluoromethoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-methoxypropanoic acid
PubChem CID90040807
Molecular FormulaC13H22F2N2O7
Molecular Weight356.32 g/mol
Exact Mass356.14
IUPAC Name(2S)-2-[[(2S)-3-(difluoromethoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-methoxypropanoic acid
SMILESCOC[C@H](NC(=O)[C@H](COC(F)F)NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C13H22F2N2O7/c1-13(2,3)24-12(21)17-7(6-23-11(14)15)9(18)16-8(5-22-4)10(19)20/h7-8,11H,5-6H2,1-4H3,(H,16,18)(H,17,21)(H,19,20)/t7-,8-/m0/s1
InChIKeyJOLNVCFLXCCXKX-YUMQZZPRSA-N
XLogP0.33
TPSA123.19 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.32
LogP ≤ 50.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-3-(difluoromethoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-methoxypropanoic acid?
The IUPAC name of (2S)-2-[[(2S)-3-(difluoromethoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-methoxypropanoic acid (CID 90040807) is (2S)-2-[[(2S)-3-(difluoromethoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-methoxypropanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-3-(difluoromethoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-methoxypropanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-3-(difluoromethoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-methoxypropanoic acid is COC[C@H](NC(=O)[C@H](COC(F)F)NC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-3-(difluoromethoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-methoxypropanoic acid?
The InChIKey is JOLNVCFLXCCXKX-YUMQZZPRSA-N. The full InChI is InChI=1S/C13H22F2N2O7/c1-13(2,3)24-12(21)17-7(6-23-11(14)15)9(18)16-8(5-22-4)10(19)20/h7-8,11H,5-6H2,1-4H3,(H,16,18)(H,17,21)(H,19,20)/t7-,8-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-3-(difluoromethoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-methoxypropanoic acid?
(2S)-2-[[(2S)-3-(difluoromethoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-methoxypropanoic acid has a molecular weight of 356.32 g/mol, XLogP of 0.33, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-3-(difluoromethoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-methoxypropanoic acid is sourced from PubChem (CID 90040807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).