(2S)-5,5-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoic acid

C14H23F2NO4 — CID 59554172

IUPAC(2S)-5,5-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoic acid
SMILESC=CCCC(F)(F)CC[C@H](NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C14H23F2NO4/c1-5-6-8-14(15,16)9-7-10(11(18)19)17-12(20)21-13(2,3)4/h5,10H,1,6-9H2,2-4H3,(H,17,20)(H,18,19)/t10-/m0/s1
InChIKeyYCIFJCXHXWVFCY-JTQLQIEISA-N
MW307.34 g/mol
LogP3.35
Rot. Bonds8

About (2S)-5,5-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoic acid

(2S)-5,5-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoic acid (PubChem CID 59554172) has the molecular formula C14H23F2NO4 and a molecular weight of 307.34 g/mol. Its IUPAC name is (2S)-5,5-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoic acid.

Molecular Properties

Compound Name(2S)-5,5-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoic acid
PubChem CID59554172
Molecular FormulaC14H23F2NO4
Molecular Weight307.34 g/mol
Exact Mass307.16
IUPAC Name(2S)-5,5-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoic acid
SMILESC=CCCC(F)(F)CC[C@H](NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C14H23F2NO4/c1-5-6-8-14(15,16)9-7-10(11(18)19)17-12(20)21-13(2,3)4/h5,10H,1,6-9H2,2-4H3,(H,17,20)(H,18,19)/t10-/m0/s1
InChIKeyYCIFJCXHXWVFCY-JTQLQIEISA-N
XLogP3.35
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.34
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-5,5-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoic acid?
The IUPAC name of (2S)-5,5-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoic acid (CID 59554172) is (2S)-5,5-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoic acid.
What is the SMILES notation for (2S)-5,5-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoic acid?
The canonical SMILES for (2S)-5,5-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoic acid is C=CCCC(F)(F)CC[C@H](NC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of (2S)-5,5-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoic acid?
The InChIKey is YCIFJCXHXWVFCY-JTQLQIEISA-N. The full InChI is InChI=1S/C14H23F2NO4/c1-5-6-8-14(15,16)9-7-10(11(18)19)17-12(20)21-13(2,3)4/h5,10H,1,6-9H2,2-4H3,(H,17,20)(H,18,19)/t10-/m0/s1.
What are the key properties of (2S)-5,5-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoic acid?
(2S)-5,5-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoic acid has a molecular weight of 307.34 g/mol, XLogP of 3.35, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5,5-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoic acid is sourced from PubChem (CID 59554172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).