(2S)-5,5,6,6,6-pentafluoro-2-(phenylmethoxycarbonylamino)hexanoic acid

C14H14F5NO4 — CID 90115911

IUPAC(2S)-5,5,6,6,6-pentafluoro-2-(phenylmethoxycarbonylamino)hexanoic acid
SMILESO=C(N[C@@H](CCC(F)(F)C(F)(F)F)C(=O)O)OCc1ccccc1
InChIInChI=1S/C14H14F5NO4/c15-13(16,14(17,18)19)7-6-10(11(21)22)20-12(23)24-8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,20,23)(H,21,22)/t10-/m0/s1
InChIKeyBZBJCKDQCMOXCS-JTQLQIEISA-N
MW355.26 g/mol
LogP3.34
Rot. Bonds7

About (2S)-5,5,6,6,6-pentafluoro-2-(phenylmethoxycarbonylamino)hexanoic acid

(2S)-5,5,6,6,6-pentafluoro-2-(phenylmethoxycarbonylamino)hexanoic acid (PubChem CID 90115911) has the molecular formula C14H14F5NO4 and a molecular weight of 355.26 g/mol. Its IUPAC name is (2S)-5,5,6,6,6-pentafluoro-2-(phenylmethoxycarbonylamino)hexanoic acid.

Molecular Properties

Compound Name(2S)-5,5,6,6,6-pentafluoro-2-(phenylmethoxycarbonylamino)hexanoic acid
PubChem CID90115911
Molecular FormulaC14H14F5NO4
Molecular Weight355.26 g/mol
Exact Mass355.08
IUPAC Name(2S)-5,5,6,6,6-pentafluoro-2-(phenylmethoxycarbonylamino)hexanoic acid
SMILESO=C(N[C@@H](CCC(F)(F)C(F)(F)F)C(=O)O)OCc1ccccc1
InChIInChI=1S/C14H14F5NO4/c15-13(16,14(17,18)19)7-6-10(11(21)22)20-12(23)24-8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,20,23)(H,21,22)/t10-/m0/s1
InChIKeyBZBJCKDQCMOXCS-JTQLQIEISA-N
XLogP3.34
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.26
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-5,5-difluoro-2-(phenylmethoxycarbonylamino)heptanoic acid
CID 68999448
methyl 6,6,7,7,7-pentafluoro-2-(phenylmethoxycarbonylamino)heptanoate
CID 90115438
(2S)-5,5-difluoro-2-(phenylmethoxycarbonylamino)-6-(trifluoromethylsulfonyloxy)hexanoic acid
CID 175348200
benzyl N-[(3S)-6,6,7,7,7-pentafluoro-2-hydroxy-2-methylheptan-3-yl]carbamate
CID 129410876
5-fluoro-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 18466026
4-iodo-2-(phenylmethoxycarbonylamino)butanoic acid
CID 18788291
(2S)-5,5,5-trifluoro-4,4-dimethyl-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 129067966
(2S)-4-aminooxy-2-(phenylmethoxycarbonylamino)butanoic acid
CID 165477509
5-hydroxy-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 14075005
(2S)-4,4-difluoro-5-phenyl-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 66661204
4-(methylamino)-2-(phenylmethoxycarbonylamino)butanoic acid
CID 66926655
(2S)-4-(methylamino)-2-(phenylmethoxycarbonylamino)butanoic acid
CID 143421754

Frequently Asked Questions

What is the IUPAC name of (2S)-5,5,6,6,6-pentafluoro-2-(phenylmethoxycarbonylamino)hexanoic acid?
The IUPAC name of (2S)-5,5,6,6,6-pentafluoro-2-(phenylmethoxycarbonylamino)hexanoic acid (CID 90115911) is (2S)-5,5,6,6,6-pentafluoro-2-(phenylmethoxycarbonylamino)hexanoic acid.
What is the SMILES notation for (2S)-5,5,6,6,6-pentafluoro-2-(phenylmethoxycarbonylamino)hexanoic acid?
The canonical SMILES for (2S)-5,5,6,6,6-pentafluoro-2-(phenylmethoxycarbonylamino)hexanoic acid is O=C(N[C@@H](CCC(F)(F)C(F)(F)F)C(=O)O)OCc1ccccc1.
What is the InChIKey of (2S)-5,5,6,6,6-pentafluoro-2-(phenylmethoxycarbonylamino)hexanoic acid?
The InChIKey is BZBJCKDQCMOXCS-JTQLQIEISA-N. The full InChI is InChI=1S/C14H14F5NO4/c15-13(16,14(17,18)19)7-6-10(11(21)22)20-12(23)24-8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,20,23)(H,21,22)/t10-/m0/s1.
What are the key properties of (2S)-5,5,6,6,6-pentafluoro-2-(phenylmethoxycarbonylamino)hexanoic acid?
(2S)-5,5,6,6,6-pentafluoro-2-(phenylmethoxycarbonylamino)hexanoic acid has a molecular weight of 355.26 g/mol, XLogP of 3.34, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5,5,6,6,6-pentafluoro-2-(phenylmethoxycarbonylamino)hexanoic acid is sourced from PubChem (CID 90115911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).