propan-2-yl (2S)-2-[[(2S)-2-(3,5-difluorophenyl)-2-(methoxymethoxy)acetyl]amino]propanoate

C16H21F2NO5 — CID 71473118

IUPACpropan-2-yl (2S)-2-[[(2S)-2-(3,5-difluorophenyl)-2-(methoxymethoxy)acetyl]amino]propanoate
SMILESCOCO[C@H](C(=O)N[C@@H](C)C(=O)OC(C)C)c1cc(F)cc(F)c1
InChIInChI=1S/C16H21F2NO5/c1-9(2)24-16(21)10(3)19-15(20)14(23-8-22-4)11-5-12(17)7-13(18)6-11/h5-7,9-10,14H,8H2,1-4H3,(H,19,20)/t10-,14-/m0/s1
InChIKeyQBTCMXGELZOYDE-HZMBPMFUSA-N
MW345.34 g/mol
LogP2.08
Rot. Bonds8

About propan-2-yl (2S)-2-[[(2S)-2-(3,5-difluorophenyl)-2-(methoxymethoxy)acetyl]amino]propanoate

propan-2-yl (2S)-2-[[(2S)-2-(3,5-difluorophenyl)-2-(methoxymethoxy)acetyl]amino]propanoate (PubChem CID 71473118) has the molecular formula C16H21F2NO5 and a molecular weight of 345.34 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[(2S)-2-(3,5-difluorophenyl)-2-(methoxymethoxy)acetyl]amino]propanoate.

Molecular Properties

Compound Namepropan-2-yl (2S)-2-[[(2S)-2-(3,5-difluorophenyl)-2-(methoxymethoxy)acetyl]amino]propanoate
PubChem CID71473118
Molecular FormulaC16H21F2NO5
Molecular Weight345.34 g/mol
Exact Mass345.14
IUPAC Namepropan-2-yl (2S)-2-[[(2S)-2-(3,5-difluorophenyl)-2-(methoxymethoxy)acetyl]amino]propanoate
SMILESCOCO[C@H](C(=O)N[C@@H](C)C(=O)OC(C)C)c1cc(F)cc(F)c1
InChIInChI=1S/C16H21F2NO5/c1-9(2)24-16(21)10(3)19-15(20)14(23-8-22-4)11-5-12(17)7-13(18)6-11/h5-7,9-10,14H,8H2,1-4H3,(H,19,20)/t10-,14-/m0/s1
InChIKeyQBTCMXGELZOYDE-HZMBPMFUSA-N
XLogP2.08
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.34
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-2-[[(2S)-2-(3,5-difluorophenyl)-2-(methoxymethoxy)acetyl]amino]propanoate?
The IUPAC name of propan-2-yl (2S)-2-[[(2S)-2-(3,5-difluorophenyl)-2-(methoxymethoxy)acetyl]amino]propanoate (CID 71473118) is propan-2-yl (2S)-2-[[(2S)-2-(3,5-difluorophenyl)-2-(methoxymethoxy)acetyl]amino]propanoate.
What is the SMILES notation for propan-2-yl (2S)-2-[[(2S)-2-(3,5-difluorophenyl)-2-(methoxymethoxy)acetyl]amino]propanoate?
The canonical SMILES for propan-2-yl (2S)-2-[[(2S)-2-(3,5-difluorophenyl)-2-(methoxymethoxy)acetyl]amino]propanoate is COCO[C@H](C(=O)N[C@@H](C)C(=O)OC(C)C)c1cc(F)cc(F)c1.
What is the InChIKey of propan-2-yl (2S)-2-[[(2S)-2-(3,5-difluorophenyl)-2-(methoxymethoxy)acetyl]amino]propanoate?
The InChIKey is QBTCMXGELZOYDE-HZMBPMFUSA-N. The full InChI is InChI=1S/C16H21F2NO5/c1-9(2)24-16(21)10(3)19-15(20)14(23-8-22-4)11-5-12(17)7-13(18)6-11/h5-7,9-10,14H,8H2,1-4H3,(H,19,20)/t10-,14-/m0/s1.
What are the key properties of propan-2-yl (2S)-2-[[(2S)-2-(3,5-difluorophenyl)-2-(methoxymethoxy)acetyl]amino]propanoate?
propan-2-yl (2S)-2-[[(2S)-2-(3,5-difluorophenyl)-2-(methoxymethoxy)acetyl]amino]propanoate has a molecular weight of 345.34 g/mol, XLogP of 2.08, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2S)-2-[[(2S)-2-(3,5-difluorophenyl)-2-(methoxymethoxy)acetyl]amino]propanoate is sourced from PubChem (CID 71473118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).