ethyl (4S)-2,2-difluoro-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoate

C18H25F2NO5 — CID 10474487

IUPACethyl (4S)-2,2-difluoro-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoate
SMILESCCOC(=O)C(F)(F)C(O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H25F2NO5/c1-5-25-15(23)18(19,20)14(22)13(11-12-9-7-6-8-10-12)21-16(24)26-17(2,3)4/h6-10,13-14,22H,5,11H2,1-4H3,(H,21,24)/t13-,14?/m0/s1
InChIKeyZWVNRNUHMDBKEM-LSLKUGRBSA-N
MW373.40 g/mol
LogP2.68
Rot. Bonds7

About ethyl (4S)-2,2-difluoro-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoate

ethyl (4S)-2,2-difluoro-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoate (PubChem CID 10474487) has the molecular formula C18H25F2NO5 and a molecular weight of 373.40 g/mol. Its IUPAC name is ethyl (4S)-2,2-difluoro-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoate.

Molecular Properties

Compound Nameethyl (4S)-2,2-difluoro-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoate
PubChem CID10474487
Molecular FormulaC18H25F2NO5
Molecular Weight373.40 g/mol
Exact Mass373.17
IUPAC Nameethyl (4S)-2,2-difluoro-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoate
SMILESCCOC(=O)C(F)(F)C(O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H25F2NO5/c1-5-25-15(23)18(19,20)14(22)13(11-12-9-7-6-8-10-12)21-16(24)26-17(2,3)4/h6-10,13-14,22H,5,11H2,1-4H3,(H,21,24)/t13-,14?/m0/s1
InChIKeyZWVNRNUHMDBKEM-LSLKUGRBSA-N
XLogP2.68
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.40
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-2,2-difluoro-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoate?
The IUPAC name of ethyl (4S)-2,2-difluoro-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoate (CID 10474487) is ethyl (4S)-2,2-difluoro-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoate.
What is the SMILES notation for ethyl (4S)-2,2-difluoro-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoate?
The canonical SMILES for ethyl (4S)-2,2-difluoro-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoate is CCOC(=O)C(F)(F)C(O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C.
What is the InChIKey of ethyl (4S)-2,2-difluoro-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoate?
The InChIKey is ZWVNRNUHMDBKEM-LSLKUGRBSA-N. The full InChI is InChI=1S/C18H25F2NO5/c1-5-25-15(23)18(19,20)14(22)13(11-12-9-7-6-8-10-12)21-16(24)26-17(2,3)4/h6-10,13-14,22H,5,11H2,1-4H3,(H,21,24)/t13-,14?/m0/s1.
What are the key properties of ethyl (4S)-2,2-difluoro-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoate?
ethyl (4S)-2,2-difluoro-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoate has a molecular weight of 373.40 g/mol, XLogP of 2.68, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S)-2,2-difluoro-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoate is sourced from PubChem (CID 10474487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).